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187999-31-1 | Benzoic acid, 4-(1,2,3-thiadiazol-4-yl)-
CAS No: 187999-31-1 Catalog No: AG002GMH MDL No:MFCD00085167
Product Description
Catalog Number:
AG002GMH
Chemical Name:
Benzoic acid, 4-(1,2,3-thiadiazol-4-yl)-
CAS Number:
187999-31-1
Molecular Formula:
C9H6N2O2S
Molecular Weight:
206.2211
MDL Number:
MFCD00085167
IUPAC Name:
4-(thiadiazol-4-yl)benzoic acid
InChI:
InChI=1S/C9H6N2O2S/c12-9(13)7-3-1-6(2-4-7)8-5-14-11-10-8/h1-5H,(H,12,13)
InChI Key:
ZSLQSWJLGAVDIX-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1csnn1
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.015g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
206.219g/mol
Monoisotopic Mass:
206.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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