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89205-06-1 | 4-Oxazolecarboxylic acid, 5-(4-ethylphenyl)-
CAS No: 89205-06-1 Catalog No: AG00446E MDL No:
Product Description
Catalog Number:
AG00446E
Chemical Name:
4-Oxazolecarboxylic acid, 5-(4-ethylphenyl)-
CAS Number:
89205-06-1
Molecular Formula:
C12H11NO3
Molecular Weight:
217.2206
IUPAC Name:
5-(4-ethylphenyl)-1,3-oxazole-4-carboxylic acid
InChI:
InChI=1S/C12H11NO3/c1-2-8-3-5-9(6-4-8)11-10(12(14)15)13-7-16-11/h3-7H,2H2,1H3,(H,14,15)
InChI Key:
NCGNECRRFFENPZ-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1)c1ocnc1C(=O)O
Properties
Complexity:
249
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:
3
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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