Guaiacol
  Mrv1572001071617312D          

  9  9  0  0  0  0            999 V2000
    6.7374   -6.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -6.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -6.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -7.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -6.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -7.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -7.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -6.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  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
M  END
> <DATABASE_ID>
DB11359

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <INCHI_KEY>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.139

> <EXACT_MASS>
124.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.686283084612246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyphenol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977540753803286

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8904950754181264

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiacol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11359

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guaiacol

> <SYNONYMS>
1-hydroxy-2-methoxybenzene; 2-methoxyl-4-vinylphenol; 2-methoxyphenol; Guaiacol; o-guaiacol; o-hydroxyanisole; o-Methoxyphenol; Pyrocatechol monomethyl ether; Pyroguaiac acid

> <PRODUCTS>
Analgesic Balm; Creo-rectal Adultes/adults; Creo-rectal Enfants/children; Creo-rectal Nourrisson; Demo Cineol Inj; Demo-cineol Adultes/adults; Demo-cineol Enfants/children; Dentalgar Liq; Dry Socket; Gouttes Dentaires; Jamp-cough Suppositories Adult; Jamp-suppositories Children; Pastilles Valda; Valda Pastilles; Valda Pastilles Lemon Flavoured

> <SALTS>
Guaiacol carbonate; Guaiacol hydrochloride

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