Geometry & MOs

Info

ID:	442705
PubChem CID:	135255905
Reduced:	ON2C6H8 (2)
Stoich.:	AB2C6D8 (2)
Weight, g/mol:	447.181901
ΔH_f, kcal/mol:	-6.78
Dipole, Da:	3.47
IP(EA), eV:	-9.93(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[[4-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)(CC(=O)OC)C1=CC=CC(=N1)CN=[N+]=[N-]

DOS

IR

Vibrations