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Oprea1_652078,MLS000769512,STK108013,ZINC00522543,ZINC01838671,SMR0004

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摘 要:Oprea1_652078,MLS000769512,STK108013,ZINC00522543,ZINC01838671,SMR000434314,4,5-Dimethoxy-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-2-nitro-benzamide, 4,5-dimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzamide,Canonical SMILES: CC1=NN=C(S1)NC(=O)C2=
[Synonyms]
Oprea1_652078
MLS000769512
STK108013
ZINC00522543
ZINC01838671
SMR000434314
4,5-Dimethoxy-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-2-nitro-benzamide

[Structure]
Oprea1_652078,MLS000769512,STK108013,ZINC00522543,ZINC01838671,SMR0004

[ Properties Computed from Structure]
Molecular Weight324.31248 [g/mol]
Molecular FormulaC12H12N4O5S
XLogP2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count4
Tautomer Count3
Exact Mass324.05284
MonoIsotopic Mass324.05284
Topological Polar Surface Area117
Heavy Atom Count22
Formal Charge0
Complexity421
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: 4,5-dimethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-nitrobenzamide
Canonical SMILES: CC1=NN=C(S1)NC(=O)C2=CC(=C(C=C2[N+](=O)[O-])OC)OC
InChI: InChI=1/C12H12N4O5S/c1-6-14-15-12(22-6)13-11(17)7-4-9(20-2)10(21-3)5-8
(7)16(18)19/h4-5H,1-3H3,(H,13,15,17)/f/h13H

 
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