Mrv0541 02241211022D          

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M  END
> <DATABASE_ID>
CHEM027655

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14,17H,3-4,6,15-16H2,1-2H3,(H,22,23)/b7-5+,10-8+,11-9+

> <INCHI_KEY>
QVKVGYVXAAXMSX-HJHGIKLDSA-N

> <FORMULA>
C21H27NO3

> <MOLECULAR_WEIGHT>
341.444

> <EXACT_MASS>
341.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18044963309575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.8084936973333345

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.377879803618693

> <JCHEM_PKA_STRONGEST_BASIC>
2.2456184769564462

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
103.7301

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)deca-2,4,9-trienamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Retrofractamide D

> <CAS>
96386-34-4

$$$$