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88350-83-8 | Benzoic acid, 2-[(1,2-dihydro-2-oxo-4-quinolinyl)thio]-
CAS No: 88350-83-8 Catalog No: AG0045T1 MDL No:
Product Description
Catalog Number:
AG0045T1
Chemical Name:
Benzoic acid, 2-[(1,2-dihydro-2-oxo-4-quinolinyl)thio]-
CAS Number:
88350-83-8
Molecular Formula:
C16H11NO3S
Molecular Weight:
297.3284
IUPAC Name:
2-[(2-oxo-1H-quinolin-4-yl)sulfanyl]benzoic acid
InChI:
InChI=1S/C16H11NO3S/c18-15-9-14(10-5-1-3-7-12(10)17-15)21-13-8-4-2-6-11(13)16(19)20/h1-9H,(H,17,18)(H,19,20)
InChI Key:
ZXMBHAVWMXJPRN-UHFFFAOYSA-N
SMILES:
O=c1cc(Sc2ccccc2C(=O)O)c2c([nH]1)cccc2
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.046g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
297.328g/mol
Monoisotopic Mass:
297.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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