Geometry & MOs

Info

ID:	71361
PubChem CID:	48414683
Reduced:	N3O3C20H21 (1)
Stoich.:	A3B3C20D21 (1)
Weight, g/mol:	348.12407
ΔH_f, kcal/mol:	-9.02
Dipole, Da:	6.65
IP(EA), eV:	-8.8(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3

DOS

IR

Vibrations