Geometry & MOs

Info

ID:	378805
PubChem CID:	134224905
Reduced:	N3C8H8 (2)
Stoich.:	A3B8C8 (2)
Weight, g/mol:	278.127994
ΔH_f, kcal/mol:	105.93
Dipole, Da:	0.81
IP(EA), eV:	-8.95(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanenitrile

Drug info:

PubChemData

Smile

CC[C@](C)(C#N)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3

DOS

IR

Vibrations