Geometry & MOs

Info

ID:	442778
PubChem CID:	135256188
Reduced:	N2O3C9H12 (1)
Stoich.:	A2B3C9D12 (1)
Weight, g/mol:	509.228771
ΔH_f, kcal/mol:	-102.48
Dipole, Da:	1.91
IP(EA), eV:	-9.14(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)CNC1=CC=CC(=N1)CO

DOS

IR

Vibrations