Geometry & MOs

Info

ID:	234759
PubChem CID:	92303448
Reduced:	N3O5C20H21 (1)
Stoich.:	A3B5C20D21 (1)
Weight, g/mol:	412.26384
ΔH_f, kcal/mol:	-139.6
Dipole, Da:	7.82
IP(EA), eV:	-9.36(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(N1C[C@H]3CCCO3)C=CC(=C2)C(=O)O)NC(=O)C4=CC=CO4

DOS

IR

Vibrations