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89760-80-5 | Benzoic acid, 3-[[[(2-nitrophenyl)thio]amino]methyl]-
CAS No: 89760-80-5 Catalog No: AG0040TD MDL No:
Product Description
Catalog Number:
AG0040TD
Chemical Name:
Benzoic acid, 3-[[[(2-nitrophenyl)thio]amino]methyl]-
CAS Number:
89760-80-5
Molecular Formula:
C14H12N2O4S
Molecular Weight:
304.3211
IUPAC Name:
3-[[(2-nitrophenyl)sulfanylamino]methyl]benzoic acid
InChI:
InChI=1S/C14H12N2O4S/c17-14(18)11-5-3-4-10(8-11)9-15-21-13-7-2-1-6-12(13)16(19)20/h1-8,15H,9H2,(H,17,18)
InChI Key:
JXUBIYOKEBNUMS-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccccc1SNCc1cccc(c1)C(=O)O
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.052g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
304.32g/mol
Monoisotopic Mass:
304.052g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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