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Bionet1_002403,ZINC01392292,5L-551S, 5-(4-chlorophenyl)-1-(2,4-dichlor

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摘 要:Bionet1_002403,ZINC01392292,5L-551S, 5-(4-chlorophenyl)-1-(2,4-dichloro-5-methoxyphenyl)tetrazole,Canonical SMILES: COC1=C(C=C(C(=C1)N2C(=NN=N2)C3=CC=C(C=C3)Cl)Cl)Cl,InChI: InChI=1/C14H9Cl3N4O/c1-22-13-7-12(10(16)6-11(13)17)21-14(18-19-20-21)8-,2-4-9
[Synonyms]
Bionet1_002403
ZINC01392292
5L-551S

[Structure]
Bionet1_002403,ZINC01392292,5L-551S, 5-(4-chlorophenyl)-1-(2,4-dichlor

[ Properties Computed from Structure]
Molecular Weight355.60646 [g/mol]
Molecular FormulaC14H9Cl3N4O
XLogP4.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass353.984194
MonoIsotopic Mass353.984194
Topological Polar Surface Area52.8
Heavy Atom Count22
Formal Charge0
Complexity370
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: 5-(4-chlorophenyl)-1-(2,4-dichloro-5-methoxyphenyl)tetrazole
Canonical SMILES: COC1=C(C=C(C(=C1)N2C(=NN=N2)C3=CC=C(C=C3)Cl)Cl)Cl
InChI: InChI=1/C14H9Cl3N4O/c1-22-13-7-12(10(16)6-11(13)17)21-14(18-19-20-21)8-
2-4-9(15)5-3-8/h2-7H,1H3

 
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