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88350-80-5 | Benzoic acid, 2-(4-quinolinylthio)-
CAS No: 88350-80-5 Catalog No: AG00899K MDL No:
Product Description
Catalog Number:
AG00899K
Chemical Name:
Benzoic acid, 2-(4-quinolinylthio)-
CAS Number:
88350-80-5
Molecular Formula:
C16H11NO2S
Molecular Weight:
281.3290
IUPAC Name:
2-quinolin-4-ylsulfanylbenzoic acid
InChI:
InChI=1S/C16H11NO2S/c18-16(19)12-6-2-4-8-14(12)20-15-9-10-17-13-7-3-1-5-11(13)15/h1-10H,(H,18,19)
InChI Key:
XKFDLENCUIFJFW-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1Sc1ccnc2c1cccc2
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.051g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.329g/mol
Monoisotopic Mass:
281.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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