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CBDivE_015509,ZINC00243455, 4-nitro-N-(pyridin-4-ylmethylideneamino)be

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摘 要:CBDivE_015509,ZINC00243455, 4-nitro-N-(pyridin-4-ylmethylideneamino)benzamide,Canonical SMILES: C1=CC(=CC=C1C(=O)NN=CC2=CC=NC=C2)[N+](=O)[O-],InChI: InChI=1/C13H10N4O3/c18-13(11-1-3-12(4-2-11)17(19)20)16-15-9-10-5-7-14-8-,6-10/h1-9H,(H,16,18)/f/h16H,
[Synonyms]
CBDivE_015509
ZINC00243455

[Structure]
CBDivE_015509,ZINC00243455, 4-nitro-N-(pyridin-4-ylmethylideneamino)be

[ Properties Computed from Structure]
Molecular Weight270.2435 [g/mol]
Molecular FormulaC13H10N4O3
XLogP2.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count3
Exact Mass270.07529
MonoIsotopic Mass270.07529
Topological Polar Surface Area97.5
Heavy Atom Count20
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-nitro-N-(pyridin-4-ylmethylideneamino)benzamide
Canonical SMILES: C1=CC(=CC=C1C(=O)NN=CC2=CC=NC=C2)[N+](=O)[O-]
InChI: InChI=1/C13H10N4O3/c18-13(11-1-3-12(4-2-11)17(19)20)16-15-9-10-5-7-14-8-
6-10/h1-9H,(H,16,18)/f/h16H

 
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