Mrv0541 02241217382D          

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   -2.0328   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024836

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3

> <INCHI_KEY>
HLSIOUXODPWHFI-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52951888277514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.448087576

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.03937072620772

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.966828285806991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9327842631549705

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.82679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prudomestin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prudomestin

> <CAS>
3443-28-5

$$$$