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STK158175,ZINC04688322, (4-chlorophenyl)-[4-(3-methylamino-4-nitrophen

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摘 要:STK158175,ZINC04688322, (4-chlorophenyl)-[4-(3-methylamino-4-nitrophenyl)piperazin-1-yl],methanone,Canonical SMILES: CNC1=C(C=CC(=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)Cl)[N+](=O)[O-],InChI: InChI=1/C18H19ClN4O3/c1-20-16-12-15(6-7-17(16)23(25)26)21-8-10-22(
[Synonyms]
STK158175
ZINC04688322

[Structure]
STK158175,ZINC04688322, (4-chlorophenyl)-[4-(3-methylamino-4-nitrophen

[ Properties Computed from Structure]
Molecular Weight374.82146 [g/mol]
Molecular FormulaC18H19ClN4O3
XLogP4.2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass374.114568
MonoIsotopic Mass374.114568
Topological Polar Surface Area78.7
Heavy Atom Count26
Formal Charge0
Complexity499
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: (4-chlorophenyl)-[4-(3-methylamino-4-nitrophenyl)piperazin-1-yl]
methanone
Canonical SMILES: CNC1=C(C=CC(=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)Cl)[N+](=O)[O-]
InChI: InChI=1/C18H19ClN4O3/c1-20-16-12-15(6-7-17(16)23(25)26)21-8-10-22(11-9-
21)18(24)13-2-4-14(19)5-3-13/h2-7,12,20H,8-11H2,1H3

 
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