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ZINC00035207 (4S)-4-(3-chlorophenyl)-6,7-dimethyl-3,4-dihydro-1H-quino

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摘 要:ZINC00035207 (4S)-4-(3-chlorophenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one,Canonical SMILES: CC1=C(C=C2C(=C1)C(CC(=O)N2)C3=CC(=CC=C3)Cl)C,Isomeric SMILES: CC1=C(C=C2C(=C1)[C@@H](CC(=O)N2)C3=CC(=CC=C3)Cl)C,InChI: InChI=1/C17H16ClNO/c1-10-6-15-14(
[Synonyms]
ZINC00035207
[Structure]
ZINC00035207 (4S)-4-(3-chlorophenyl)-6,7-dimethyl-3,4-dihydro-1H-quino

[ Properties Computed from Structure]
Molecular Weight285.76804 [g/mol]
Molecular FormulaC17H16ClNO
XLogP3.9
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count1
Tautomer Count2
Exact Mass285.092042
MonoIsotopic Mass285.092042
Topological Polar Surface Area29.1
Heavy Atom Count20
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4S)-4-(3-chlorophenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
Canonical SMILES: CC1=C(C=C2C(=C1)C(CC(=O)N2)C3=CC(=CC=C3)Cl)C
Isomeric SMILES: CC1=C(C=C2C(=C1)[C@@H](CC(=O)N2)C3=CC(=CC=C3)Cl)C
InChI: InChI=1/C17H16ClNO/c1-10-6-15-14(12-4-3-5-13(18)8-12)9-17(20)19-16(15)7-
11(10)2/h3-8,14H,9H2,1-2H3,(H,19,20)/t14-/m0/s1/f/h19H

 
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