Geometry & MOs

Info

ID:	442767
PubChem CID:	135256114
Reduced:	ON8H20C22 (1)
Stoich.:	AB8C20D22 (1)
Weight, g/mol:	452.207307
ΔH_f, kcal/mol:	136.4
Dipole, Da:	7.56
IP(EA), eV:	-9.33(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-[3-(hydroxymethyl)cyclopentyl]pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CCOCC1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N

DOS

IR

Vibrations