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15909-94-1 | 1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
CAS No: 15909-94-1 Catalog No: AG001QGP MDL No:
Product Description
Catalog Number:
AG001QGP
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
CAS Number:
15909-94-1
Molecular Formula:
C9H6N4O4S
Molecular Weight:
266.2333
IUPAC Name:
5-(5-sulfanylidene-2H-tetrazol-1-yl)benzene-1,3-dicarboxylic acid
InChI:
InChI=1S/C9H6N4O4S/c14-7(15)4-1-5(8(16)17)3-6(2-4)13-9(18)10-11-12-13/h1-3H,(H,14,15)(H,16,17)(H,10,12,18)
InChI Key:
LXGZJSKVCIUYMT-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc(c1)n1[nH]nnc1=S)C(=O)O
EC Number:
240-052-3
Properties
Complexity:
405
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:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
266.231g/mol
Monoisotopic Mass:
266.011g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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