Mrv0541 02241209472D          

 22 23  0  0  0  0            999 V2000
   -1.0721    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4121    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024605

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-13,20-22H,1-2H3/b5-4-,10-3+

> <INCHI_KEY>
XTDKVQYWANHUFS-MZTCIMCMSA-N

> <FORMULA>
C19H20O3

> <MOLECULAR_WEIGHT>
296.3603

> <EXACT_MASS>
296.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.14950686803124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.257315710333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.591468428185303

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.955060887987804

> <JCHEM_PKA_STRONGEST_BASIC>
-5.745719829323794

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
91.9649

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-[(4-Hydroxypheny)ethenyl]-2-(3-methyl-1-butenyl)-1,3-benzenediol

> <CAS>
87320-15-8

> <SYNONYMS>
Arachidin III

$$$$