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76745-74-9 | Benzoic acid, 2-amino-5-(methylthio)-
CAS No: 76745-74-9 Catalog No: AG005II5 MDL No:
Product Description
Catalog Number:
AG005II5
Chemical Name:
Benzoic acid, 2-amino-5-(methylthio)-
CAS Number:
76745-74-9
Molecular Formula:
C8H9NO2S
Molecular Weight:
183.2276
IUPAC Name:
2-amino-5-methylsulfanylbenzoic acid
InChI:
InChI=1S/C8H9NO2S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChI Key:
MZTWBIOQIFRFNF-UHFFFAOYSA-N
SMILES:
CSc1ccc(c(c1)C(=O)O)N
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.035g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
183.225g/mol
Monoisotopic Mass:
183.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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