Mrv1652309272007452D          

 10 10  0  0  0  0            999 V2000
   -0.7810   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.5248    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
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4816

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <INCHI_KEY>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.122

> <EXACT_MASS>
138.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.814587378025518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4816

> <NAME>
Salicylic acid

> <CAS>
69-72-7

> <SYNONYMS>
2-Carboxyphenol; 2-Hydroxybenzenecarboxylate; 2-Hydroxybenzenecarboxylic acid; 2-Hydroxybenzoate; 2-Hydroxybenzoic acid; Advanced Pain Relief Callus Removers; Advanced Pain Relief Corn Removers; Clear away Wart Remover; Compound W; Dr. Scholl'S Callus Removers; Dr. Scholl'S Corn Removers; Dr. Scholl'S Wart Remover Kit; Duofil Wart Remover; Duoplant; Freezone; Ionil; Ionil Plus; Ionil Plus shampoo; K 537; K 557; Keralyt; O-Carboxyphenol; O-Hydroxybenzoate; O-Hydroxybenzoic acid; Phenol-2-carboxylate; Phenol-2-carboxylic acid; Psoriacid-S-Stift; Retarder W; Rutranex; Salicylate; Salicylic acid collodion; Salicylic acid Soap; Saligel; Salonil; Stri-Dex; Stridex; Trans-Ver-Sal

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Plant Toxin; Anti-Infective Agent; Antifungal Agent; Metabolite; Keratolytic Agent; Household Toxin; Natural Compound; Synthetic Compound

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