Mrv0541 05061312342D          

 22 24  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  2  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034440

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C1COC2=C(C)C(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-9-13(18)7-14(19)15-16(20)12(8-22-17(9)15)10-3-5-11(21-2)6-4-10/h3-7,12,18-19H,8H2,1-2H3

> <INCHI_KEY>
QDPNXXWOKFBCPC-UHFFFAOYSA-N

> <FORMULA>
C17H16O5

> <MOLECULAR_WEIGHT>
300.3059

> <EXACT_MASS>
300.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.71908914104756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.3869735593333328

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.070061129608625

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.280056448939131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.80909218846869

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
81.19999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone

> <CAS>
163021-16-7

$$$$