Geometry & MOs

Info

ID:	378828
PubChem CID:	134224929
Reduced:	N3C8H8 (2)
Stoich.:	A3B8C8 (2)
Weight, g/mol:	292.143645
ΔH_f, kcal/mol:	110.9
Dipole, Da:	6.26
IP(EA), eV:	-8.9(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@](C)(C#N)NC1=NC(=NC=C1)C2=C3C=CNC3=NC=C2

DOS

IR

Vibrations