Geometry & MOs

Info

ID:	442775
PubChem CID:	135256185
Reduced:	IOSN2H3C4 (1)
Stoich.:	ABCD2E3F4 (1)
Weight, g/mol:	453.202556
ΔH_f, kcal/mol:	22.01
Dipole, Da:	4.22
IP(EA), eV:	-9.16(-2.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=O)N(N=C1)SI

DOS

IR

Vibrations