Geometry & MOs

Info

ID:	193959
PubChem CID:	78459821
Reduced:	NO2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	393.03847
ΔH_f, kcal/mol:	-77.82
Dipole, Da:	2.53
IP(EA), eV:	-8.66(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[(3-bromophenyl)-pyrrolidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1CCO)CC2=C(C=CC3=C2OC(=CC4=CC=CC=C4)C3=O)O

DOS

IR

Vibrations