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835594-14-4 | Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]-
CAS No: 835594-14-4 Catalog No: AG004V06 MDL No:
Product Description
Catalog Number:
AG004V06
Chemical Name:
Benzoic acid, 4-[5-(2-hydroxyethyl)-3-isoxazolyl]-
CAS Number:
835594-14-4
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
IUPAC Name:
4-[5-(2-hydroxyethyl)-1,2-oxazol-3-yl]benzoic acid
InChI:
InChI=1S/C12H11NO4/c14-6-5-10-7-11(13-17-10)8-1-3-9(4-2-8)12(15)16/h1-4,7,14H,5-6H2,(H,15,16)
InChI Key:
NIFJWHGHASRPGF-UHFFFAOYSA-N
SMILES:
OCCc1onc(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:
2
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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