Mrv0541 02241209432D          

 26 28  0  0  0  0            999 V2000
    2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7868   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0718   -2.4750    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
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    3.9306   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
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 15 16  2  0  0  0  0
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 16 21  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031117

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-8-11(20)17-12(21)9-16(24-3)18(25-4)19(17)26-14/h5-9,21H,1-4H3

> <INCHI_KEY>
HIUKQMVQSJHRNC-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.73987405382797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6831347143333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.05185456246241

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.080415791987697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287039657764768

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
94.8049

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
13003-74-2

$$$$