Mrv0541 02241212162D          

 23 25  0  0  0  0            999 V2000
   -2.3328   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 19  3  1  0  0  0  0
  3  2  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023809

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2OC(=C(OC)C(=O)C2=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-16-10(18)8-11-12(13(16)19)14(20)17(22-2)15(23-11)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3

> <INCHI_KEY>
RVOWLPGDGHUGHV-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.539431846485858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3,6-dimethoxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.7185862309999997

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.629063971542704

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.96695345283736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338833860805232

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
84.11480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-O-methylalnusin

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,7-Dihydroxy-3,6-dimethoxyflavone

> <CAS>
59917-40-7

$$$$