Geometry & MOs

Info

ID:	309342
PubChem CID:	126545519
Reduced:	F2O3C21H24 (1)
Stoich.:	A2B3C21D24 (1)
Weight, g/mol:	306.230728
ΔH_f, kcal/mol:	-178.38
Dipole, Da:	3.25
IP(EA), eV:	-9.05(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-acetylpiperazin-1-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(CC1=CC(=C(C=C1F)OC)F)[C@@]23C[C@H](C(=O)C=C2CCO3)CC=C

DOS

IR

Vibrations