Geometry & MOs

Info

ID:	71693
PubChem CID:	48415213
Reduced:	ClN2O3C21H29 (1)
Stoich.:	AB2C3D21E29 (1)
Weight, g/mol:	359.166748
ΔH_f, kcal/mol:	-69.1
Dipole, Da:	5.57
IP(EA), eV:	-8.95(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CC(C)CCOC1=C(C=C(C=C1Cl)C(=O)N2CCN(CC2)CCC#C)OC

DOS

IR

Vibrations