Geometry & MOs

Info

ID:	140305
PubChem CID:	52679046
Reduced:	OCl3N3H18C20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	292.166117
ΔH_f, kcal/mol:	2.37
Dipole, Da:	3.11
IP(EA), eV:	-9.07(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[2-(4-nitrophenyl)ethyl]-1,4-diazepan-4-ium-1-yl]ethanone

Drug info:

PubChemData

Smile

CCN(CC1=C2C(=C(C=C1)Cl)C=CC=N2)CC(=O)NC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations