Geometry & MOs

Info

ID:	71663
PubChem CID:	48415172
Reduced:	N3O3C22H27 (1)
Stoich.:	A3B3C22D27 (1)
Weight, g/mol:	336.106312
ΔH_f, kcal/mol:	-4.48
Dipole, Da:	6.7
IP(EA), eV:	-8.85(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-[(3-chlorophenyl)methylsulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)COC2=CC=C(C=C2)CC(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations