Mrv1652305261923562D          

 11 11  0  0  0  0            999 V2000
   15.7468   -4.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612   -3.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -4.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022771

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=CC=CC(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
IQGMRVWUTCYCST-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.207718235003243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.2681826492895986

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.576667438591478

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.897235598868044

> <JCHEM_PKA_STRONGEST_BASIC>
4.171319239599627

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.99550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminosalicylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022771

> <GENERIC_NAME>
3-Aminosalicylic acid

$$$$