Geometry & MOs

Info

ID:	71265
PubChem CID:	48414537
Reduced:	SO2N3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	348.12407
ΔH_f, kcal/mol:	-8.22
Dipole, Da:	2.06
IP(EA), eV:	-8.42(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2C(=O)NC3=CC=CC=C3S2

DOS

IR

Vibrations