Geometry & MOs

Info

ID:	319635
PubChem CID:	126656879
Reduced:	SO3N9C25H37 (1)
Stoich.:	AB3C9D25E37 (1)
Weight, g/mol:	233.09644
ΔH_f, kcal/mol:	-71.02
Dipole, Da:	7.44
IP(EA), eV:	-8.52(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-fluoro-2-(triazol-2-yl)phenyl]-2-methylpropan-1-one

Drug info:

PubChemData

Smile

CS(=O)(=O)N1CCC(CC1)C2C[C@H](N(C2)C(=O)C3CCN(CC3)C(=N)N)C4=NC=C(N4)C5=CN=C(C=C5)N

DOS

IR

Vibrations