Mrv0541 02241211172D          

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   -2.1427    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8574    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7132   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -2.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031111

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-11-5-4-9(6-13(11)23-2)12-7-10(19)16-14(25-12)8-15(24-3)17(20)18(16)21/h4-8,20-21H,1-3H3

> <INCHI_KEY>
QIEMGQKOGFTYLN-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.958299452385106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.5372406583333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.606653192778072

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.765607878591004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3837792571484755

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxyluteolin 7,3',4'-trimethyl ether

> <CAS>
25782-23-4

$$$$