Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
    6.7185   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -5.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -6.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -7.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -6.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604   -6.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -5.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003804

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <INCHI_KEY>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.982038591572135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3231574583333336

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.722685015540604

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287418929758233

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl salicylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4848

> <NAME>
Methyl 2-hydroxybenzoate

> <CAS>
119-36-8

> <SYNONYMS>
2-(Methoxycarbonyl)phenol; 2-Carbomethoxyphenol; 2-Hydroxybenzoic acid methyl ester; Benzoic acid, 2-hydroxy-, methyl ester; FEMA 2745; Methyl 2-hydroxybenzoic acid; Methyl ester 2-hydroxy-benzoic acid; Methyl O-hydroxybenzoate; methyl salicylate; METHYL SALICYLATE; Methyl salicylate; Methyl salicylate, 8CI; O-Hydroxybenzoic acid, methyl ester; WINTERGREEN, EXTRACT (GAULTHERIA PROCUMBENS L.); WINTERGREEN, OIL (GAULTHERIA PROCUMBENS L.)

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Fungal Toxin; Natural Compound

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