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114886-35-0 | 1,2,3-Oxadiazolium, 5-hydroxy-4-methyl-3-(2-phenylethyl)-, inner salt
CAS No: 114886-35-0 Catalog No: AG000FEK MDL No:
Product Description
Catalog Number:
AG000FEK
Chemical Name:
1,2,3-Oxadiazolium, 5-hydroxy-4-methyl-3-(2-phenylethyl)-, inner salt
CAS Number:
114886-35-0
Molecular Formula:
C11H12N2O2
Molecular Weight:
204.2252
IUPAC Name:
4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-olate
InChI:
InChI=1S/C11H12N2O2/c1-9-11(14)15-12-13(9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI Key:
BNJCAPQZAQOQRK-UHFFFAOYSA-N
SMILES:
O=c1o[n-][n+](c1C)CCc1ccccc1
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.09g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.229g/mol
Monoisotopic Mass:
204.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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