Geometry & MOs

Info

ID:	442760
PubChem CID:	135256105
Reduced:	O2N8H22C25 (1)
Stoich.:	A2B8C22D25 (1)
Weight, g/mol:	482.217872
ΔH_f, kcal/mol:	89.23
Dipole, Da:	4.44
IP(EA), eV:	-9.43(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[1-[(6-tert-butylpyridin-2-yl)methyl]triazol-4-yl]-6-(3-cyanophenyl)pyrimidin-2-yl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1C[C@@H]([C@@H](C1)C(=O)O)C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)N

DOS

IR

Vibrations