Mrv0541 05061311442D          

 24 26  0  0  0  0            999 V2000
   -1.4087   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033518

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(\C=C2\OC3=CC(OC)=C(O)C(OC)=C3C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)8-14-16(19)15-12(24-14)9-13(22-2)17(20)18(15)23-3/h4-9,20H,1-3H3/b14-8+

> <INCHI_KEY>
SDBGODOJRLLNSU-RIYZIHGNSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.316

> <EXACT_MASS>
328.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06686967579992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.4256951976666663

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.005249491935999

> <JCHEM_PKA_STRONGEST_BASIC>
-4.389222842522423

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
88.4168

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxy-4,4',6-trimethoxyaurone

> <CAS>
137648-02-3

$$$$