Geometry & MOs

Info

ID:	271846
PubChem CID:	103694306
Reduced:	NF3O3C12H16 (1)
Stoich.:	AB3C3D12E16 (1)
Weight, g/mol:	311.140055
ΔH_f, kcal/mol:	-258.94
Dipole, Da:	3.89
IP(EA), eV:	-8.84(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-(2-chloropyridin-4-yl)-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)[C@H](CC(F)(F)F)N)OC)OC

DOS

IR

Vibrations