Mrv0541 02241212152D          

 22 23  0  0  0  0            999 V2000
   -3.1821   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1047    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6111   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4677   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1821   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  8  9  1  0  0  0  0
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 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023981

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-12,20-22H,1H2,2H3/b5-4+,7-3+

> <INCHI_KEY>
MNTCXQWBUINPSP-JLVHPEPXSA-N

> <FORMULA>
C19H18O3

> <MOLECULAR_WEIGHT>
294.3444

> <EXACT_MASS>
294.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21448795335874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-{4-hydroxy-3-[(1E)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.909669899333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.521043761172633

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926410751215311

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678025815382324

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
91.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(E)-2-{4-hydroxy-3-[(1E)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Isopentadienyl-3',4,5'-trihydroxystilbene

> <CAS>
170557-18-3

$$$$