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ZINC00920000 2-[(2-bromophenyl)methyl]-5-thiophen-2-yltetrazole,Canoni

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摘 要:ZINC00920000 2-[(2-bromophenyl)methyl]-5-thiophen-2-yltetrazole,Canonical SMILES: C1=CC=C(C(=C1)CN2N=C(N=N2)C3=CC=CS3)Br,InChI: InChI=1/C12H9BrN4S/c13-10-5-2-1-4-9(10)8-17-15-12(14-16-17)11-6-3-7-18-,11/h1-7H,8H2,Molecular Weight321.19566 [g/mol]Mole
[Synonyms]
ZINC00920000
[Structure]
ZINC00920000 2-[(2-bromophenyl)methyl]-5-thiophen-2-yltetrazole,Canoni

[ Properties Computed from Structure]
Molecular Weight321.19566 [g/mol]
Molecular FormulaC12H9BrN4S
XLogP3.8
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass319.97313
MonoIsotopic Mass319.97313
Topological Polar Surface Area43.6
Heavy Atom Count18
Formal Charge0
Complexity281
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-[(2-bromophenyl)methyl]-5-thiophen-2-yltetrazole
Canonical SMILES: C1=CC=C(C(=C1)CN2N=C(N=N2)C3=CC=CS3)Br
InChI: InChI=1/C12H9BrN4S/c13-10-5-2-1-4-9(10)8-17-15-12(14-16-17)11-6-3-7-18-
11/h1-7H,8H2

 
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