Mrv0541 02241207532D          

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M  END
> <DATABASE_ID>
CHEM027653

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CNC(=O)\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+

> <INCHI_KEY>
PAXQNYHJDFKFEU-FIFLTTCUSA-N

> <FORMULA>
C20H27NO3

> <MOLECULAR_WEIGHT>
329.4333

> <EXACT_MASS>
329.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59915487042838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.725846689

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.390155973825905

> <JCHEM_PKA_STRONGEST_BASIC>
2.347235460071277

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
98.01249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Retrofractamide C

> <CAS>
96386-33-3

$$$$