Mrv0541 05061311522D          

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    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033660

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(C2OC3=CC(OC)=CC(O)=C3C(=O)C2O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,16-19,21H,1-2H3

> <INCHI_KEY>
IDHBLUADTOWECE-UHFFFAOYSA-N

> <FORMULA>
C17H16O7

> <MOLECULAR_WEIGHT>
332.3047

> <EXACT_MASS>
332.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.887718936308815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.108172379999999

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.938117566038537

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284531335010598

> <JCHEM_PKA_STRONGEST_BASIC>
-3.929275674659732

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
83.57350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2',3,5-Trihydroxy-5',7-dimethoxyflavanone

> <CAS>
74175-80-7

$$$$