Geometry & MOs

Info

ID:	442749
PubChem CID:	135256093
Reduced:	SO2N9H21C23 (1)
Stoich.:	AB2C9D21E23 (1)
Weight, g/mol:	487.153892
ΔH_f, kcal/mol:	97.88
Dipole, Da:	10.67
IP(EA), eV:	-9.17(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)O)C2=NC(=CS2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)N

DOS

IR

Vibrations