Geometry & MOs

Info

ID:	306897
PubChem CID:	125264223
Reduced:	N2S2O3C13H20 (1)
Stoich.:	A2B2C3D13E20 (1)
Weight, g/mol:	332.163711
ΔH_f, kcal/mol:	-86.72
Dipole, Da:	2.68
IP(EA), eV:	-8.62(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(3aS,7aR)-5-oxo-4-pyridin-3-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CN(C)[C@@H]1CN([C@H]2[C@H]1OCCC2)S(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations