Geometry & MOs

Info

ID:	436599
PubChem CID:	135205905
Reduced:	CaNCl2O3C9H13 (1)
Stoich.:	ABC2D3E9F13 (1)
Weight, g/mol:	357.15896
ΔH_f, kcal/mol:	-213.37
Dipole, Da:	3.21
IP(EA), eV:	-8.74(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile

Drug info:

PubChemData

Smile

CNC[C@@H](C1=CC(=C(C=C1)O)O)O.[Cl-].[Cl-].[Ca+2]

DOS

IR

Vibrations