Mrv0541 05061312362D          

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   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034473

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-19(27-4)14(22)13-17(26-3)15(23)20(28-5)21(29-6)18(13)30-16/h7-9,23H,1-6H3

> <INCHI_KEY>
VCOWIXWIOZUOJS-UHFFFAOYSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20130984314628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-6-hydroxy-3,5,7,8-tetramethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.74146649

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.04631995895985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.155393189082017

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
107.98669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-6-hydroxy-3,5,7,8-tetramethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxyhexamethylgossypetin

> <CAS>
167416-97-9

$$$$