Geometry & MOs

Info

ID:	71492
PubChem CID:	48414954
Reduced:	ClSO2N3C20H26 (1)
Stoich.:	ABC2D3E20F26 (1)
Weight, g/mol:	347.140055
ΔH_f, kcal/mol:	-20.93
Dipole, Da:	2.57
IP(EA), eV:	-8.57(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CSCCC(C(=O)N1CCN(CC1)CCC#C)NC(=O)C2=CC=CC=C2Cl

DOS

IR

Vibrations