Geometry & MOs

Info

ID:	446182
PubChem CID:	135272995
Reduced:	O2N8C27H28 (1)
Stoich.:	A2B8C27D28 (1)
Weight, g/mol:	451.223292
ΔH_f, kcal/mol:	92.94
Dipole, Da:	9.41
IP(EA), eV:	-9.03(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-[(1S)-1-pyrrolidin-1-ylethyl]pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

COCC1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)NC5CCC[C@H]5OC

DOS

IR

Vibrations