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167414-97-3 | 3(2H)-Isoxazolone, 5-(4-pyridinyl)-
CAS No: 167414-97-3 Catalog No: AG001XDA MDL No:
Product Description
Catalog Number:
AG001XDA
Chemical Name:
3(2H)-Isoxazolone, 5-(4-pyridinyl)-
CAS Number:
167414-97-3
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
IUPAC Name:
5-pyridin-4-yl-1,2-oxazol-3-one
InChI:
InChI=1S/C8H6N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)
InChI Key:
LBCRGQZYIIPZMC-UHFFFAOYSA-N
SMILES:
O=c1[nH]oc(c1)c1ccncc1
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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