Mrv0541 02241211482D          

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   -3.2151   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032953

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3/c1-22-17-11-9-16(10-12-17)18(23-2)14-20-19(21)13-8-15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,20,21)/b13-8+

> <INCHI_KEY>
PJIOBHFHQZPYOX-MDWZMJQESA-N

> <FORMULA>
C19H21NO3

> <MOLECULAR_WEIGHT>
311.3749

> <EXACT_MASS>
311.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96624189948552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.132413125333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.586985451388404

> <JCHEM_PKA_STRONGEST_BASIC>
1.107965308943189

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
91.56830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide

> <CAS>
70546-93-9

$$$$