Geometry & MOs

Info

ID:	79770
PubChem CID:	49830302
Reduced:	ClSO2N6C18H21 (1)
Stoich.:	ABC2D6E18F21 (1)
Weight, g/mol:	398.198573
ΔH_f, kcal/mol:	-18.81
Dipole, Da:	4.49
IP(EA), eV:	-9.07(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-1-N-(2-methylpropyl)cyclohexane-1,4-diamine

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1CCC(CC1)NC2=NC(=CC(=N2)Cl)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations