Mrv0541 02241210162D          

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   -1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023036

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-13-5-9(18)3-4-11(13)12-8-23-15-7-10(19)6-14(22-2)16(15)17(12)20/h3-8,18-19H,1-2H3

> <INCHI_KEY>
YUJPVHPOLZJUES-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.187093004322975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.41509518

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.02173434025109

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.537544977877245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.51275328131414

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
82.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4',7-Dihydroxy-2',5-dimethoxyisoflavone

$$$$