Mrv0541 05061306492D          

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M  END
> <DATABASE_ID>
CHEM027244

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+

> <INCHI_KEY>
KQPVSSJMHATTGK-NTEUORMPSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.708928572631194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.3161000519999995

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.09893432016619

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4430000354614774

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
97.83879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin

> <CAS>
40520-59-0

$$$$