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115735-40-5 | 1,3-Benzenedicarboxylic acid, 5-(1,2,3,4-thiatriazol-5-ylamino)-
CAS No: 115735-40-5 Catalog No: AG000GTG MDL No:
Product Description
Catalog Number:
AG000GTG
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-(1,2,3,4-thiatriazol-5-ylamino)-
CAS Number:
115735-40-5
Molecular Formula:
C9H6N4O4S
Molecular Weight:
266.2333
IUPAC Name:
5-(thiatriazol-5-ylamino)benzene-1,3-dicarboxylic acid
InChI:
InChI=1S/C9H6N4O4S/c14-7(15)4-1-5(8(16)17)3-6(2-4)10-9-11-12-13-18-9/h1-3H,(H,14,15)(H,16,17)(H,10,11,13)
InChI Key:
VSLAZWYCZMXHFY-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(Nc2nnns2)cc(c1)C(=O)O
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
266.011g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
266.231g/mol
Monoisotopic Mass:
266.011g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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