Mrv1652303102016452D          

 10 10  0  0  0  0            999 V2000
   10.8791   -7.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698   -7.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4561   -7.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   -7.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8791   -8.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698   -9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4561   -8.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924   -7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5900   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3081   -7.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022682

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

> <INCHI_KEY>
LULAYUGMBFYYEX-UHFFFAOYSA-N

> <FORMULA>
C7H5ClO2

> <MOLECULAR_WEIGHT>
156.566

> <EXACT_MASS>
155.997807111

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.208950939865442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chlorobenzoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.234873400333333

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8966841409420327

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.119

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chlorobenzoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022682

> <GENERIC_NAME>
m-Chlorobenzoic acid

$$$$