Mrv1718007041815382D          

 11 11  0  0  0  0            999 V2000
    0.9926   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  7  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14212

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
LXCFILQKKLGQFO-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.146895116351764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6731574583333335

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50311531147631

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0642205225851145

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paraben

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14212

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylparaben

> <SYNONYMS>
Methyl 4-hydroxybenzoate; methyl p-hydroxybenzoate; Methyl paraben; Methylparaben; p-Hydroxybenzoic acid methyl ester; p-Methoxycarbonylphenol; p-Oxybenzoesauremethylester

> <PRODUCTS>
Double Eyelid; T.R.U.E. Test Thin-Layer Rapid Use Patch Test; isLeaf Long Lasting Waterproof Eyeliner Black; isLeaf Long Lasting Waterproof Eyeliner Brown; isLeaf Tattoo Eyebrow Brown

> <SALTS>
Methylparaben sodium

$$$$