Geometry & MOs

Info

ID:	441727
PubChem CID:	135242055
Reduced:	FO2N8H23C25 (1)
Stoich.:	AB2C8D23E25 (1)
Weight, g/mol:	427.150521
ΔH_f, kcal/mol:	34.88
Dipole, Da:	7.74
IP(EA), eV:	-9.46(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@](C)(CC(=O)O)C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4F)C#N)N

DOS

IR

Vibrations