Geometry & MOs

Info

ID:	71421
PubChem CID:	48414835
Reduced:	OSN3C19H23 (1)
Stoich.:	ABC3D19E23 (1)
Weight, g/mol:	361.155705
ΔH_f, kcal/mol:	41.71
Dipole, Da:	3.34
IP(EA), eV:	-8.82(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-but-3-ynylpiperazin-1-yl)-4-oxobutyl]-4-chlorobenzamide

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCCC2=NC3=CC=CC=C3S2

DOS

IR

Vibrations