Mrv0541 02241216322D          

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M  END
> <DATABASE_ID>
FDB020426

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-13-22(4)14-12-18-15-19(21(23)24)10-11-20(18)25-22/h7,9-12,14-15H,5-6,8,13H2,1-4H3,(H,23,24)/b17-9+

> <INCHI_KEY>
MSDAWPKHHPLFBC-RQZCQDPDSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.4559

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97652748575034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylic acid

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.928834406

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.298495309048542

> <JCHEM_PKA_STRONGEST_BASIC>
-4.926167536804683

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
105.23580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methylchromene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020426

> <GENERIC_NAME>
Piperochromenoic acid

$$$$