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NSC127135,27375-01-5, 2-amino-4-bromo-5H-phenanthridin-6-one,Canonical

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摘 要:NSC127135,27375-01-5, 2-amino-4-bromo-5H-phenanthridin-6-one,Canonical SMILES: C1=CC=C2C(=C1)C3=CC(=CC(=C3NC2=O)Br)N,InChI: InChI=1/C13H9BrN2O/c14-11-6-7(15)5-10-8-3-1-2-4-9(8)13(17)16-12(10)11/,h1-6H,15H2,(H,16,17)/f/h16H,Molecular Weight289.12736 [
[Synonyms]
NSC127135
27375-01-5

[Structure]
NSC127135,27375-01-5, 2-amino-4-bromo-5H-phenanthridin-6-one,Canonical

[ Properties Computed from Structure]
Molecular Weight289.12736 [g/mol]
Molecular FormulaC13H9BrN2O
XLogP2.9
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count0
Tautomer Count2
Exact Mass287.989826
MonoIsotopic Mass287.989826
Topological Polar Surface Area55.1
Heavy Atom Count17
Formal Charge0
Complexity323
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: 2-amino-4-bromo-5H-phenanthridin-6-one
Canonical SMILES: C1=CC=C2C(=C1)C3=CC(=CC(=C3NC2=O)Br)N
InChI: InChI=1/C13H9BrN2O/c14-11-6-7(15)5-10-8-3-1-2-4-9(8)13(17)16-12(10)11/
h1-6H,15H2,(H,16,17)/f/h16H

 
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