Geometry & MOs

Info

ID:	140600
PubChem CID:	52728858
Reduced:	O2N3C21H34 (1)
Stoich.:	A2B3C21D34 (1)
Weight, g/mol:	359.257277
ΔH_f, kcal/mol:	-57.85
Dipole, Da:	7.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755212
Charge, e:	0

Chem-info

IUPAC name:

2-(4-ethoxypiperidin-1-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCOC1CC[NH+](CC1)CC(=O)N2CCN(CC2)CC3=CC=CC=C3C

DOS

IR

Vibrations