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67218-20-6 | Benzoic acid, 2-[(2-methylbenzo[h]quinolin-4-yl)thio]-
CAS No: 67218-20-6 Catalog No: AG005Q3U MDL No:
Product Description
Catalog Number:
AG005Q3U
Chemical Name:
Benzoic acid, 2-[(2-methylbenzo[h]quinolin-4-yl)thio]-
CAS Number:
67218-20-6
Molecular Formula:
C21H15NO2S
Molecular Weight:
345.4143
IUPAC Name:
2-(2-methylbenzo[h]quinolin-4-yl)sulfanylbenzoic acid
InChI:
InChI=1S/C21H15NO2S/c1-13-12-19(25-18-9-5-4-8-17(18)21(23)24)16-11-10-14-6-2-3-7-15(14)20(16)22-13/h2-12H,1H3,(H,23,24)
InChI Key:
BWQQCSKFZAVRMG-UHFFFAOYSA-N
SMILES:
Cc1cc(Sc2ccccc2C(=O)O)c2c(n1)c1ccccc1cc2
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.082g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.416g/mol
Monoisotopic Mass:
345.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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