Geometry & MOs

Info

ID:	198498
PubChem CID:	79109018
Reduced:	ClON3C16H20 (1)
Stoich.:	ABC3D16E20 (1)
Weight, g/mol:	279.194677
ΔH_f, kcal/mol:	-12.25
Dipole, Da:	1.65
IP(EA), eV:	-8.92(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(1-hydroxybutyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CCNC(C)C1=CN(C=C1)CC(=O)NC2=CC(=CC=C2)Cl

DOS

IR

Vibrations