Geometry & MOs

Info

ID:	234760
PubChem CID:	92303449
Reduced:	FON4C24H33 (1)
Stoich.:	ABC4D24E33 (1)
Weight, g/mol:	412.26384
ΔH_f, kcal/mol:	-71.88
Dipole, Da:	3.09
IP(EA), eV:	-8.94(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-ethyl-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one

Drug info:

PubChemData

Smile

CCCC[C@@H](CC)C(=O)N1CCN(CC1)C2=NC(=NC(=C2C)C)C3=CC(=CC=C3)F

DOS

IR

Vibrations