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2-nitro-6-[(1-phenylbenzimidazol-5-yl)iminomethyl]phenol,Canonical SM

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摘 要: 2-nitro-6-[(1-phenylbenzimidazol-5-yl)iminomethyl]phenol,Canonical SMILES: C1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)N=CC4=C(C(=CC=C4)[N+](=O)[O-])O,InChI: InChI=1/C20H14N4O3/c25-20-14(5-4-8-19(20)24(26)27)12-21-15-9-10-18-17,(11-15)22-13-23(18)16-6-2-1-3-7-1
[Synonyms]

[Structure]
 2-nitro-6-[(1-phenylbenzimidazol-5-yl)iminomethyl]phenol,Canonical SM

[ Properties Computed from Structure]
Molecular Weight358.35016 [g/mol]
Molecular FormulaC20H14N4O3
XLogP4.7
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count5
Exact Mass358.10659
MonoIsotopic Mass358.10659
Topological Polar Surface Area93.6
Heavy Atom Count27
Formal Charge0
Complexity546
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-nitro-6-[(1-phenylbenzimidazol-5-yl)iminomethyl]phenol
Canonical SMILES: C1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)N=CC4=C(C(=CC=C4)[N+](=O)[O-])O
InChI: InChI=1/C20H14N4O3/c25-20-14(5-4-8-19(20)24(26)27)12-21-15-9-10-18-17
(11-15)22-13-23(18)16-6-2-1-3-7-16/h1-13,25H/b21-12+

 
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