Geometry & MOs

Info

ID:	25106
PubChem CID:	618979
Reduced:	N3O3C12H13 (1)
Stoich.:	A3B3C12D13 (1)
Weight, g/mol:	373.119319
ΔH_f, kcal/mol:	0.11
Dipole, Da:	8.59
IP(EA), eV:	-8.75(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-N-(4-chlorophenyl)-3-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=C([N+](=C2C=CC(=NC(=O)C)C=C2N1O)[O-])C

DOS

IR

Vibrations