Geometry & MOs

Info

ID:	152566
PubChem CID:	56311523
Reduced:	N2O2C12H15 (2)
Stoich.:	A2B2C12D15 (2)
Weight, g/mol:	414.17102
ΔH_f, kcal/mol:	-139.23
Dipole, Da:	4.58
IP(EA), eV:	-8.2(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC(=O)NC3=C(C=CC(=C3)NC(=O)C)OC

DOS

IR

Vibrations