Mrv0541 05061305032D          

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M  END
> <DATABASE_ID>
CHEM024211

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCC\C=C\CCCC\N=C(/O)\C=C\C=C/C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-20(2)12-8-6-4-3-5-7-11-17-25-24(26)14-10-9-13-21-15-16-22-23(18-21)28-19-27-22/h3-4,9-10,13-16,18,20H,5-8,11-12,17,19H2,1-2H3,(H,25,26)/b4-3+,13-9-,14-10+

> <INCHI_KEY>
URFYPQQKBYOWIX-SWZGVYIDSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.5237

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67722938345922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)-N-[(5E)-10-methylundec-5-en-1-yl]penta-2,4-dienimidic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
6.883850089333334

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.782055827379681

> <JCHEM_PKA_STRONGEST_BASIC>
5.226504417823645

> <JCHEM_POLAR_SURFACE_AREA>
51.05000000000001

> <JCHEM_REFRACTIVITY>
118.13179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)-N-[(5E)-10-methylundec-5-en-1-yl]penta-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E,E,E)-Sylvatine

> <CAS>
42438-80-2

$$$$