Mrv0541 02241211512D          

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   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027510

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)22)12-7-10(20)16-11(21)8-15(25-3)18(26-4)19(16)27-12/h5-8,21-22H,1-4H3

> <INCHI_KEY>
RVWHDZPNRAOQDC-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6203741550065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.3795693926666672

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.210483169755358

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.493426742527962

> <JCHEM_PKA_STRONGEST_BASIC>
-4.29183410850683

> <JCHEM_POLAR_SURFACE_AREA>
103.68

> <JCHEM_REFRACTIVITY>
96.7858

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7,8-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4',5-Dihydroxy-3',5',7,8-tetramethoxyflavone

> <CAS>
111670-54-3

$$$$