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Oprea1_177109,STOCK1S-17720,ZINC00495027, 6,7-dichloro-5-[(2-fluorophe

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摘 要:Oprea1_177109,STOCK1S-17720,ZINC00495027, 6,7-dichloro-5-[(2-fluorophenyl)amino]tetrazolo[1,,5-a]pyridine-8-carbonitrile,Canonical SMILES: C1=CC=C(C(=C1)NC2=C(C(=C(C3=NN=NN23)C#N)Cl)Cl)F,InChI: InChI=1/C12H5Cl2FN6/c13-9-6(5-16)11-18-19-20-21(11)12(10
[Synonyms]
Oprea1_177109
STOCK1S-17720
ZINC00495027

[Structure]
Oprea1_177109,STOCK1S-17720,ZINC00495027, 6,7-dichloro-5-[(2-fluorophe

[ Properties Computed from Structure]
Molecular Weight323.112703 [g/mol]
Molecular FormulaC12H5Cl2FN6
XLogP1.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count2
Tautomer Count3
Exact Mass321.993678
MonoIsotopic Mass321.993678
Topological Polar Surface Area78.9
Heavy Atom Count21
Formal Charge0
Complexity431
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: 6,7-dichloro-5-[(2-fluorophenyl)amino]tetrazolo[1,
5-a]pyridine-8-carbonitrile
Canonical SMILES: C1=CC=C(C(=C1)NC2=C(C(=C(C3=NN=NN23)C#N)Cl)Cl)F
InChI: InChI=1/C12H5Cl2FN6/c13-9-6(5-16)11-18-19-20-21(11)12(10(9)14)17-8-4-2-
1-3-7(8)15/h1-4,17H

 
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