Geometry & MOs

Info

ID:	79771
PubChem CID:	49830305
Reduced:	ClN6C21H27 (1)
Stoich.:	AB6C21D27 (1)
Weight, g/mol:	384.146537
ΔH_f, kcal/mol:	51.9
Dipole, Da:	4.43
IP(EA), eV:	-8.85(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide

Drug info:

PubChemData

Smile

CC(C)CNC1CCC(CC1)NC2=NC(=CC(=N2)Cl)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations