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835594-13-3 | Benzoic acid, 4-[5-(hydroxymethyl)-3-isoxazolyl]-
CAS No: 835594-13-3 Catalog No: AG004V07 MDL No:
Product Description
Catalog Number:
AG004V07
Chemical Name:
Benzoic acid, 4-[5-(hydroxymethyl)-3-isoxazolyl]-
CAS Number:
835594-13-3
Molecular Formula:
C11H9NO4
Molecular Weight:
219.1935
IUPAC Name:
4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]benzoic acid
InChI:
InChI=1S/C11H9NO4/c13-6-9-5-10(12-16-9)7-1-3-8(4-2-7)11(14)15/h1-5,13H,6H2,(H,14,15)
InChI Key:
BFFIXWJBLYWIAT-UHFFFAOYSA-N
SMILES:
OCc1onc(c1)c1ccc(cc1)C(=O)O
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.053g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
219.196g/mol
Monoisotopic Mass:
219.053g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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