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128972-00-9 | 2(1H)-Pyrazinone, 3-(2-methylpropyl)-5-phenyl-
CAS No: 128972-00-9 Catalog No: AG000YQ9 MDL No:
Product Description
Catalog Number:
AG000YQ9
Chemical Name:
2(1H)-Pyrazinone, 3-(2-methylpropyl)-5-phenyl-
CAS Number:
128972-00-9
Molecular Formula:
C14H16N2O
Molecular Weight:
228.2896
IUPAC Name:
3-(2-methylpropyl)-5-phenyl-1H-pyrazin-2-one
InChI:
InChI=1S/C14H16N2O/c1-10(2)8-12-14(17)15-9-13(16-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)
InChI Key:
LRVOHCKCVYNCHO-UHFFFAOYSA-N
SMILES:
CC(Cc1nc(c[nH]c1=O)c1ccccc1)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.126g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.295g/mol
Monoisotopic Mass:
228.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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