Geometry & MOs

Info

ID:	441710
PubChem CID:	135241591
Reduced:	NO3C21H27 (1)
Stoich.:	AB3C21D27 (1)
Weight, g/mol:	495.213121
ΔH_f, kcal/mol:	-107.75
Dipole, Da:	4.02
IP(EA), eV:	-9.03(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[[4-[6-(3-cyanophenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)[C@@H](CO)N(CC1=CC=CC=C1)CC2=CC=CC=C2

DOS

IR

Vibrations