Geometry & MOs

Info

ID:	443931
PubChem CID:	135260589
Reduced:	ON4C13H13 (2)
Stoich.:	AB4C13D13 (2)
Weight, g/mol:	468.202222
ΔH_f, kcal/mol:	74.04
Dipole, Da:	7.43
IP(EA), eV:	-9.51(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C(=O)O)NC1=NC(=CC(=N1)C2=CN(N=N2)CC3=NC(=CC=C3)C(C)(C)C)C4=CC=CC(=C4)C#N

DOS

IR

Vibrations