Mrv0541 05061311092D          

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    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032767

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H,23,24)/b11-10+

> <INCHI_KEY>
XPDYDSQPCFQSLH-ZHACJKMWSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10937794664018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-[(E)-2-phenylethenyl]benzoic acid

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.888000171333334

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.127860277229281

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7788212089747244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868970018799766

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.45589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-[(E)-2-phenylethenyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid

> <CAS>
87402-84-4

$$$$