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23589-80-2 | 1,2,4-Oxadiazol-5(2H)-one, 3-(phenylmethyl)-
CAS No: 23589-80-2 Catalog No: AG002NS0 MDL No:
Product Description
Catalog Number:
AG002NS0
Chemical Name:
1,2,4-Oxadiazol-5(2H)-one, 3-(phenylmethyl)-
CAS Number:
23589-80-2
Molecular Formula:
C9H8N2O2
Molecular Weight:
176.1720
IUPAC Name:
3-benzyl-4H-1,2,4-oxadiazol-5-one
InChI:
InChI=1S/C9H8N2O2/c12-9-10-8(11-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11,12)
InChI Key:
VJUMTDFMVOOCKK-UHFFFAOYSA-N
SMILES:
O=c1o[nH]c(n1)Cc1ccccc1
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.175g/mol
Monoisotopic Mass:
176.059g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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