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13312-78-2 | Benzoic acid, 2-[[(2,3-dimercaptopropyl)amino]carbonyl]-
CAS No: 13312-78-2 Catalog No: AG0014AZ MDL No:
Product Description
Catalog Number:
AG0014AZ
Chemical Name:
Benzoic acid, 2-[[(2,3-dimercaptopropyl)amino]carbonyl]-
CAS Number:
13312-78-2
Molecular Formula:
C11H13NO3S2
Molecular Weight:
271.3558
IUPAC Name:
2-[2,3-bis(sulfanyl)propylcarbamoyl]benzoic acid
InChI:
InChI=1S/C11H13NO3S2/c13-10(12-5-7(17)6-16)8-3-1-2-4-9(8)11(14)15/h1-4,7,16-17H,5-6H2,(H,12,13)(H,14,15)
InChI Key:
RBQLFMWAHVCZID-UHFFFAOYSA-N
SMILES:
SCC(CNC(=O)c1ccccc1C(=O)O)S
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.034g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
271.349g/mol
Monoisotopic Mass:
271.034g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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