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Oprea1_340889,MLS000574765,STK163297,ZINC00178324,SMR000196197,N-[3-ch

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摘 要:Oprea1_340889,MLS000574765,STK163297,ZINC00178324,SMR000196197,N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-4-nitrobenzamide, N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide,Canonical SMILES: C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl,I
[Synonyms]
Oprea1_340889
MLS000574765
STK163297
ZINC00178324
SMR000196197
N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-4-nitrobenzamide

[Structure]
Oprea1_340889,MLS000574765,STK163297,ZINC00178324,SMR000196197,N-[3-ch

[ Properties Computed from Structure]
Molecular Weight345.78024 [g/mol]
Molecular FormulaC17H16ClN3O3
XLogP4.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count2
Exact Mass345.088019
MonoIsotopic Mass345.088019
Topological Polar Surface Area75.5
Heavy Atom Count24
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
Canonical SMILES: C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI: InChI=1/C17H16ClN3O3/c18-15-11-13(5-8-16(15)20-9-1-2-10-20)19-17(22)12-
3-6-14(7-4-12)21(23)24/h3-8,11H,1-2,9-10H2,(H,19,22)/f/h19H

 
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