Geometry & MOs

Info

ID:	262505
PubChem CID:	103297410
Reduced:	FO3N5C12H12 (1)
Stoich.:	AB3C5D12E12 (1)
Weight, g/mol:	295.096834
ΔH_f, kcal/mol:	-25.7
Dipole, Da:	7.01
IP(EA), eV:	-10.32(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-fluoro-3-methyl-5-nitrobenzoyl)-1,4-diazepan-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1F)C(=O)N(C)CC2=NC=NN2)[N+](=O)[O-]

DOS

IR

Vibrations