Geometry & MOs

Info

ID:	297012
PubChem CID:	117605671
Reduced:	PN2O2C19H23 (1)
Stoich.:	AB2C2D19E23 (1)
Weight, g/mol:	336.158626
ΔH_f, kcal/mol:	-56.16
Dipole, Da:	4.79
IP(EA), eV:	-9.05(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1R,5S)-3-cyano-3-(5-cyanopyridin-3-yl)-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

Drug info:

PubChemData

Smile

CCOC1=N[C@@H](CNC1C)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations