Mrv1652306031608542D          

 13 13  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045175

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(N)C=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO4S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

> <INCHI_KEY>
FLIOATBXVNLPLK-UHFFFAOYSA-N

> <FORMULA>
C7H9NO4S

> <MOLECULAR_WEIGHT>
203.21

> <EXACT_MASS>
203.025228948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.60740030130832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-methoxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.05416291114745707

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.722836787150857

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4749166243311214

> <JCHEM_PKA_STRONGEST_BASIC>
3.256500422111127

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
47.844100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-methoxybenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-amino-4-methoxybenzenesulphonic acid

> <CAS>
98-42-0

$$$$