Geometry & MOs

Info

ID:	69907
PubChem CID:	47205735
Reduced:	ClFN2O2C12H12 (1)
Stoich.:	ABC2D2E12F12 (1)
Weight, g/mol:	249.111341
ΔH_f, kcal/mol:	-100.69
Dipole, Da:	1.91
IP(EA), eV:	-9.26(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-oxido-N-(2-oxoazepan-3-yl)pyridin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

C1CC1C(=O)NCC(=O)NC2=C(C=C(C=C2)Cl)F

DOS

IR

Vibrations