Geometry & MOs

Info

ID:	79761
PubChem CID:	49830277
Reduced:	ON3H15C20 (1)
Stoich.:	AB3C15D20 (1)
Weight, g/mol:	308.174945
ΔH_f, kcal/mol:	55.44
Dipole, Da:	4.39
IP(EA), eV:	-8.77(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CNC3=C2C=C(C=N3)C4=CC(=CC=C4)C(=O)N

DOS

IR

Vibrations