Mrv0541 02241211082D          

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M  END
> <DATABASE_ID>
FDB021359

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+

> <INCHI_KEY>
LJKOFXGMGDOURN-JLHYYAGUSA-N

> <FORMULA>
C19H23ClO4

> <MOLECULAR_WEIGHT>
350.837

> <EXACT_MASS>
350.128486931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89613005391971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.860801759666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.938658984014555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.263030560392033

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
96.33120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021359

> <GENERIC_NAME>
Chloromarmin

$$$$