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1086380-17-7 | 2-(3-Methoxybenzyl)-1,3-thiazole-4-carboxylic acid
CAS No: 1086380-17-7 Catalog No: AG01F8XJ MDL No:
Product Description
Catalog Number:
AG01F8XJ
Chemical Name:
2-(3-Methoxybenzyl)-1,3-thiazole-4-carboxylic acid
CAS Number:
1086380-17-7
Molecular Formula:
C12H11NO3S
Molecular Weight:
249.2856
IUPAC Name:
2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
InChI:
InChI=1S/C12H11NO3S/c1-16-9-4-2-3-8(5-9)6-11-13-10(7-17-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChI Key:
SOVUUUPGIUKZMT-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)Cc1scc(n1)C(=O)O
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.284g/mol
Monoisotopic Mass:
249.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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