Geometry & MOs

Info

ID:	442809
PubChem CID:	135256357
Reduced:	SO3N8C21H22 (1)
Stoich.:	AB3C8D21E22 (1)
Weight, g/mol:	466.222957
ΔH_f, kcal/mol:	29.3
Dipole, Da:	9.57
IP(EA), eV:	-8.87(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(dimethylamino)-6-[1-[[6-(1-hydroxycyclopentyl)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)NS(=O)(=O)C)N

DOS

IR

Vibrations