Geometry & MOs

Info

ID:	446183
PubChem CID:	135273003
Reduced:	N9C25H25 (1)
Stoich.:	A9B25C25 (1)
Weight, g/mol:	449.207642
ΔH_f, kcal/mol:	176.7
Dipole, Da:	8.94
IP(EA), eV:	-9.15(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[1-[[6-(azetidin-1-yl)pyridin-2-yl]methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N)N5CCCC5

DOS

IR

Vibrations