Geometry & MOs

Info

ID:	311435
PubChem CID:	126592825
Reduced:	OC3H3N3 (2)
Stoich.:	AB3C3D3 (2)
Weight, g/mol:	454.01105
ΔH_f, kcal/mol:	107.64
Dipole, Da:	3.78
IP(EA), eV:	-9.62(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=NC=C1[N+](=O)[O-])N2C=NNN2

DOS

IR

Vibrations