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554404-30-7 | 2-{2-[(4-methylquinolin-2-yl)sulfanyl]acetamido}benzoic acid
CAS No: 554404-30-7 Catalog No: AG019HX9 MDL No:MFCD03965219
Product Description
Catalog Number:
AG019HX9
Chemical Name:
2-{2-[(4-methylquinolin-2-yl)sulfanyl]acetamido}benzoic acid
CAS Number:
554404-30-7
Molecular Formula:
C19H16N2O3S
Molecular Weight:
352.4069
MDL Number:
MFCD03965219
IUPAC Name:
2-[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]benzoic acid
InChI:
InChI=1S/C19H16N2O3S/c1-12-10-18(21-15-8-4-2-6-13(12)15)25-11-17(22)20-16-9-5-3-7-14(16)19(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)
InChI Key:
BIFSOUIPRXMJCM-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C(=O)O)CSc1cc(C)c2c(n1)cccc2
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.088g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
352.408g/mol
Monoisotopic Mass:
352.088g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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