Salicylic acid
  Mrv1572001071617312D          

 10 10  0  0  0  0            999 V2000
   16.1680  -10.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0521   -8.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701   -8.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462  -10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627  -10.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -9.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0410  -10.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627  -11.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0410  -11.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462  -11.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB01895

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1O

> <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

> <HMDB_ID>
HMDB01895

> <GENERIC_NAME>
Salicylic acid

> <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; K 537; K 557; O-Carboxyphenol; O-Hydroxybenzoate; O-Hydroxybenzoic acid; Phenol-2-carboxylate; Phenol-2-carboxylic acid; Psoriacid-S-Stift; Retarder W; Rutranex; Salicylate; Salicylic acid; Salicylic acid collodion; Salicylic acid Soap; Saligel; Salonil; Stri-Dex; Trans-Ver-Sal

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