Geometry & MOs

Info

ID:	442769
PubChem CID:	135256167
Reduced:	O2N4C11H14 (1)
Stoich.:	A2B4C11D14 (1)
Weight, g/mol:	468.202222
ΔH_f, kcal/mol:	14.34
Dipole, Da:	3.05
IP(EA), eV:	-9.83(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[1-[[6-(methoxymethyl)pyridin-2-yl]methyl]triazol-4-yl]-2-(oxolan-3-ylamino)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C1COC[C@H]1OCC2=CC=CC(=N2)CN=[N+]=[N-]

DOS

IR

Vibrations