129849866
  Mrv2104 05022313582D          

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M  END
> <DATABASE_ID>
PHUB002927

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C(O[H])=C1C([H])=C([H])C([H])=C([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-24(26)21-19-22-25(23)27/h14-22,26-27H,2-13H2,1H3/b15-14+,17-16+,20-18+

> <INCHI_KEY>
WAFVZPQGWKLEOK-KXTGNUGNSA-N

> <FORMULA>
C25H38O2

> <MOLECULAR_WEIGHT>
370.577

> <EXACT_MASS>
370.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.120823410137685e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.63285132627491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(nonadeca-1,3,5-trien-1-yl)benzene-1,3-diol

> <JCHEM_LOGP>
8.878707562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.480303233549016

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18983314103741

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7327888921528505

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
121.2288

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(nonadeca-1,3,5-trien-1-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$