Mrv1652306031608412D          

 28 31  0  0  0  0            999 V2000
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  4  0  0  0
 22 21  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044931

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(N=NC2=C(O)C=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)

> <INCHI_KEY>
ZMLWOOMWRCRLCH-UHFFFAOYSA-N

> <FORMULA>
C20H14N2O5S

> <MOLECULAR_WEIGHT>
394.4

> <EXACT_MASS>
394.062342733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
39.537137163262585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.9358747802745175

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.036943840807486

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4350279940154484

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6675257904255685

> <JCHEM_POLAR_SURFACE_AREA>
119.55000000000001

> <JCHEM_REFRACTIVITY>
107.86169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Main component 6 (isomer): asym. 1:2 Cr(III)-complex of: A: 3-hydroxy-4-(2-hydroxy-naphthalene-1-ylazo)naphthalene-1-sulfonic acid, Na-salt and B: 1-[2-hydroxy-5-(4-methoxy-phenylazo)phenylazo]naphthalene-2-ol; Main component 8 (isomer): asym. 1:2 Cr-comp

> <CAS>
2538-79-6

$$$$