Geometry & MOs

Info

ID:	354249
PubChem CID:	127286213
Reduced:	O2N4C23H26 (1)
Stoich.:	A2B4C23D26 (1)
Weight, g/mol:	391.167811
ΔH_f, kcal/mol:	-11.15
Dipole, Da:	8.78
IP(EA), eV:	-8.91(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyano-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC2=CC=C(C=C2)C#N)NC(=O)N3CCN4CCCCC4C3

DOS

IR

Vibrations