Geometry & MOs

Info

ID:	442797
PubChem CID:	135256275
Reduced:	ON2H6C8 (2)
Stoich.:	AB2C6D8 (2)
Weight, g/mol:	523.208036
ΔH_f, kcal/mol:	71.11
Dipole, Da:	3.93
IP(EA), eV:	-9.58(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)CNC1=NC(=CC(=N1)C2=CC=CC(=C2)C#N)C#C

DOS

IR

Vibrations