Geometry & MOs

Info

ID:	326266
PubChem CID:	126687255
Reduced:	ON7C25H33 (1)
Stoich.:	AB7C25D33 (1)
Weight, g/mol:	397.202637
ΔH_f, kcal/mol:	0.83
Dipole, Da:	5.89
IP(EA), eV:	-8.47(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,2R)-2-amino-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide

Drug info:

PubChemData

Smile

CCC1=CN=C(N=C1N[C@@H]2CCCC[C@@]2(N)NC(=O)C3CCCC3)C4=CNC5=C4C=CC=N5

DOS

IR

Vibrations