Geometry & MOs

Info

ID:	437628
PubChem CID:	135226735
Reduced:	N2C7H14 (1)
Stoich.:	A2B7C14 (1)
Weight, g/mol:	553.306433
ΔH_f, kcal/mol:	2.38
Dipole, Da:	2.51
IP(EA), eV:	-8.63(2.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-(oxetan-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CN1CCC2CC1CN2

DOS

IR

Vibrations