Mrv1652306031608302D          

 16 16  0  0  0  0            999 V2000
    2.8579   -1.6500    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    0.8250    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
    0.7145    1.2375    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
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  2  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044720

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC(=CC(=C1)C(O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)

> <INCHI_KEY>
ZCRNIIJXDRYWDU-UHFFFAOYSA-N

> <FORMULA>
C9H7NO6

> <MOLECULAR_WEIGHT>
225.156

> <EXACT_MASS>
225.027336949

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.801977070776505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methoxycarbonyl)-5-nitrobenzoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.574289877333333

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4611821359577353

> <JCHEM_PKA_STRONGEST_BASIC>
-6.901829050848333

> <JCHEM_POLAR_SURFACE_AREA>
109.42

> <JCHEM_REFRACTIVITY>
52.66420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methoxycarbonyl)-5-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl 5-nitrohydrogen.isophthalate

> <CAS>
1955-46-0

$$$$