Geometry & MOs

Info

ID:	138305
PubChem CID:	52343333
Reduced:	FOSN3C16H21 (1)
Stoich.:	ABCD3E16F21 (1)
Weight, g/mol:	343.225977
ΔH_f, kcal/mol:	-72.33
Dipole, Da:	5.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758972
Charge, e:	0

Chem-info

IUPAC name:

4-[(2R)-2-hydroxy-3-(4-piperidin-1-ylpiperidin-1-yl)propoxy]benzonitrile

Drug info:

PubChemData

Smile

CC[NH+](CC)CC(=O)NC1=NC(=C(S1)C)C2=CC=C(C=C2)F

DOS

IR

Vibrations