Geometry & MOs

Info

ID:	71549
PubChem CID:	48415027
Reduced:	N3O4C22H27 (1)
Stoich.:	A3B4C22D27 (1)
Weight, g/mol:	346.135114
ΔH_f, kcal/mol:	-32.58
Dipole, Da:	2.47
IP(EA), eV:	-8.67(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations