Mrv0541 09041206472D          

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   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023812

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3

> <INCHI_KEY>
BBZORTSKYSEICL-UHFFFAOYSA-N

> <FORMULA>
C17H12O8

> <MOLECULAR_WEIGHT>
344.2724

> <EXACT_MASS>
344.05321736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01905959407638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.1959256426666665

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.980381696020272

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.35183705881557

> <JCHEM_PKA_STRONGEST_BASIC>
-4.406539562964967

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
85.39940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H-[1,3]dioxolo[4,5-g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone

> <CAS>
36284-99-8

$$$$