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88350-81-6 | Benzoic acid, 2-[(6-fluoro-2-methyl-4-quinolinyl)thio]-
CAS No: 88350-81-6 Catalog No: AG0045E1 MDL No:
Product Description
Catalog Number:
AG0045E1
Chemical Name:
Benzoic acid, 2-[(6-fluoro-2-methyl-4-quinolinyl)thio]-
CAS Number:
88350-81-6
Molecular Formula:
C17H12FNO2S
Molecular Weight:
313.3461
IUPAC Name:
2-(6-fluoro-2-methylquinolin-4-yl)sulfanylbenzoic acid
InChI:
InChI=1S/C17H12FNO2S/c1-10-8-16(13-9-11(18)6-7-14(13)19-10)22-15-5-3-2-4-12(15)17(20)21/h2-9H,1H3,(H,20,21)
InChI Key:
DSHLZCKTZXRDKS-UHFFFAOYSA-N
SMILES:
Fc1ccc2c(c1)c(cc(n2)C)Sc1ccccc1C(=O)O
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.057g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.346g/mol
Monoisotopic Mass:
313.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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