Mrv1909 02232022352D          

 11 11  0  0  0  0            999 V2000
    1.0717    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.0001    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  1  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03514

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

> <INCHI_KEY>
YOMSJEATGXXYPX-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2772021049712231e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.98631844617077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenyl-2-methoxyphenol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.2487112966666665

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.034622277956638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89373168768089

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.18840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03514

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Vinylguaiacol

> <SYNONYMS>
2-(4-hydroxy-3-methoxyphenyl)ethene; 2-methoxy-4-vinylphenol; 2M4VP; 4-ethenyl-2-methoxyphenol; 4-hydroxy-3-methoxyphenylethene; 4-hydroxy-3-methoxystyrene; 4-hydroxy-3-methoxyvinylbenzene; 4-vinyl-2-methoxyphenol; 4-vinylguaiacol; o-methoxy-p-vinylphenol; p-vinylguaiacol; para-vinylguaiacol

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