Mrv0541 05061305282D          

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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024740

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C(=C2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-7-20(4,5)15-11-14-10-13(9-8-12(2)3)16(21)18(23-6)17(14)24-19(15)22/h7-8,10-11,21H,1,9H2,2-6H3

> <INCHI_KEY>
YQFOLGLNDZRLBW-UHFFFAOYSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.4022

> <EXACT_MASS>
328.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02071154327632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.618456076666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.169971184431821

> <JCHEM_PKA_STRONGEST_BASIC>
-4.969269376732248

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
96.86239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Methoxygravelliferone

> <CAS>
30430-91-2

$$$$