Geometry & MOs

Info

ID:	446009
PubChem CID:	135271405
Reduced:	O2N4C21H22 (1)
Stoich.:	A2B4C21D22 (1)
Weight, g/mol:	191.148556
ΔH_f, kcal/mol:	37.68
Dipole, Da:	4.29
IP(EA), eV:	-8.26(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-3,3-difluoroazepane

Drug info:

PubChemData

Smile

CCCC1=C/C(=C(/N=C(/C2=NC(=CC=C2)OC)\N)\OC3=CC=CC=C3)/N=C1

DOS

IR

Vibrations