Geometry & MOs

Info

ID:	356717
PubChem CID:	127292198
Reduced:	ClO3N4C19H23 (1)
Stoich.:	AB3C4D19E23 (1)
Weight, g/mol:	353.114234
ΔH_f, kcal/mol:	-85.82
Dipole, Da:	7.42
IP(EA), eV:	-8.98(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide

Drug info:

PubChemData

Smile

C1CCN(C(C1)C2=NC=CN2)C(=O)NCC3=CC4=C(C(=C3)Cl)OCCCO4

DOS

IR

Vibrations