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113607-59-3 | 1,2,3-Thiadiazole-4-carboxylic acid, 7-bromo-5-nitro-8-quinolinyl ester
CAS No: 113607-59-3 Catalog No: AG00094X MDL No:
Product Description
Catalog Number:
AG00094X
Chemical Name:
1,2,3-Thiadiazole-4-carboxylic acid, 7-bromo-5-nitro-8-quinolinyl ester
CAS Number:
113607-59-3
Molecular Formula:
C12H5BrN4O4S
Molecular Weight:
381.1615
IUPAC Name:
(7-bromo-5-nitroquinolin-8-yl) thiadiazole-4-carboxylate
InChI:
InChI=1S/C12H5BrN4O4S/c13-7-4-9(17(19)20)6-2-1-3-14-10(6)11(7)21-12(18)8-5-22-16-15-8/h1-5H
InChI Key:
NRGOGMUZZJSUIS-UHFFFAOYSA-N
SMILES:
Brc1cc([N+](=O)[O-])c2c(c1OC(=O)c1csnn1)nccc2
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.921g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
381.16g/mol
Monoisotopic Mass:
379.921g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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