Mrv0541 02241210572D          

 22 24  0  0  0  0            999 V2000
    0.0004   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    3.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -3.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 14 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023238

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3

> <INCHI_KEY>
VQCXCCMCKDSXMQ-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.2901

> <EXACT_MASS>
298.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.976991012378537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.3660045789999993

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.156605945672002

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.523415121109503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.740434390299335

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
82.4374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-demethylsideroxylin

> <JCHEM_VEBER_RULE>
0

> <NAME>
4',5-Dihydroxy-7-methoxy-6-methylflavone

> <CAS>
80621-54-1

$$$$