Geometry & MOs

Info

ID:	140306
PubChem CID:	52679047
Reduced:	N3O3C15H22 (1)
Stoich.:	A3B3C15D22 (1)
Weight, g/mol:	291.158292
ΔH_f, kcal/mol:	-10.91
Dipole, Da:	8.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752485
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N1CCC[NH+](CC1)CCC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations