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212515-76-9 | 4-(3,5-Dimethylisoxazol-4-yl)benzoic acid
CAS No: 212515-76-9 Catalog No: AG01FBQ1 MDL No:
Product Description
Catalog Number:
AG01FBQ1
Chemical Name:
4-(3,5-Dimethylisoxazol-4-yl)benzoic acid
CAS Number:
212515-76-9
Molecular Formula:
C12H11NO3
Molecular Weight:
217.2206
IUPAC Name:
4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
InChI:
InChI=1S/C12H11NO3/c1-7-11(8(2)16-13-7)9-3-5-10(6-4-9)12(14)15/h3-6H,1-2H3,(H,14,15)
InChI Key:
GDLMOSFOLPYNIR-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)c1c(C)noc1C
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.224g/mol
Monoisotopic Mass:
217.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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