Mrv1652309042000222D          

 10 10  0  0  0  0            999 V2000
   -0.7698   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001037

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <INCHI_KEY>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.44348919384024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.8019027699999998

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.769893805764377

> <JCHEM_PKA_STRONGEST_BASIC>
2.6912772144052126

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sunbrella

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001037

> <GENERIC_NAME>
4-Aminobenzoic acid

$$$$