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ZINC03480921 4-nitro-N-[3-oxo-3-(phenylamino)propyl]benzamide,Canonica

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摘 要:ZINC03480921 4-nitro-N-[3-oxo-3-(phenylamino)propyl]benzamide,Canonical SMILES: C1=CC=C(C=C1)NC(=O)CCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-],InChI: InChI=1/C16H15N3O4/c20-15(18-13-4-2-1-3-5-13)10-11-17-16(21)12-6-8-14(9-,7-12)19(22)23/h1-9H,10-11H2,(H,17,21)
[Synonyms]
ZINC03480921
[Structure]
ZINC03480921 4-nitro-N-[3-oxo-3-(phenylamino)propyl]benzamide,Canonica

[ Properties Computed from Structure]
Molecular Weight313.308 [g/mol]
Molecular FormulaC16H15N3O4
XLogP2.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count4
Exact Mass313.106256
MonoIsotopic Mass313.106256
Topological Polar Surface Area101
Heavy Atom Count23
Formal Charge0
Complexity422
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-nitro-N-[3-oxo-3-(phenylamino)propyl]benzamide
Canonical SMILES: C1=CC=C(C=C1)NC(=O)CCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1/C16H15N3O4/c20-15(18-13-4-2-1-3-5-13)10-11-17-16(21)12-6-8-14(9-
7-12)19(22)23/h1-9H,10-11H2,(H,17,21)(H,18,20)/f/h17-18H

 
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