Mrv0541 02241217322D          

  9  9  0  0  0  0            999 V2000
    1.4294   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09516

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.1372

> <EXACT_MASS>
124.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011455112434075117

> <JCHEM_AVERAGE_POLARIZABILITY>
12.762679643524663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxyphenol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.940502868815058

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81035092669965

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09516

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mequinol

> <SYNONYMS>
4-Methoxyphenol; Mequinol

> <PRODUCTS>
Solage; Solagé

$$$$