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835594-18-8 | Benzoic acid, 4-[5-(methoxymethyl)-3-isoxazolyl]-
CAS No: 835594-18-8 Catalog No: AG0058JS MDL No:
Product Description
Catalog Number:
AG0058JS
Chemical Name:
Benzoic acid, 4-[5-(methoxymethyl)-3-isoxazolyl]-
CAS Number:
835594-18-8
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
IUPAC Name:
4-[5-(methoxymethyl)-1,2-oxazol-3-yl]benzoic acid
InChI:
InChI=1S/C12H11NO4/c1-16-7-10-6-11(13-17-10)8-2-4-9(5-3-8)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChI Key:
JJXIMQTZVMGMCL-UHFFFAOYSA-N
SMILES:
COCc1onc(c1)c1ccc(cc1)C(=O)O
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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