Geometry & MOs

Info

ID:	71520
PubChem CID:	48414988
Reduced:	OS2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	336.12407
ΔH_f, kcal/mol:	71.21
Dipole, Da:	2.96
IP(EA), eV:	-8.89(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone

Drug info:

PubChemData

Smile

CC1=CSC(=N1)SCC2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations