Geometry & MOs

Info

ID:	71254
PubChem CID:	48414525
Reduced:	O2N3C19H21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	362.13972
ΔH_f, kcal/mol:	15.95
Dipole, Da:	3.1
IP(EA), eV:	-8.84(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone

Drug info:

PubChemData

Smile

C=C1C2=CC=CC=C2C(=O)N1CC(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations