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89588-81-8 | 1,2,3-Thiadiazole-4-carboxylic acid, 5-nitro-8-quinolinyl ester
CAS No: 89588-81-8 Catalog No: AG003XEB MDL No:
Product Description
Catalog Number:
AG003XEB
Chemical Name:
1,2,3-Thiadiazole-4-carboxylic acid, 5-nitro-8-quinolinyl ester
CAS Number:
89588-81-8
Molecular Formula:
C12H6N4O4S
Molecular Weight:
302.2654
IUPAC Name:
(5-nitroquinolin-8-yl) thiadiazole-4-carboxylate
InChI:
InChI=1S/C12H6N4O4S/c17-12(8-6-21-15-14-8)20-10-4-3-9(16(18)19)7-2-1-5-13-11(7)10/h1-6H
InChI Key:
XLKZICBZHPGBBK-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c2c1cccn2)OC(=O)c1csnn1
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.011g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.264g/mol
Monoisotopic Mass:
302.011g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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