Geometry & MOs

Info

ID:	394716
PubChem CID:	135023606
Reduced:	SO2N5C13H17 (1)
Stoich.:	AB2C5D13E17 (1)
Weight, g/mol:	579.166686
ΔH_f, kcal/mol:	-4.53
Dipole, Da:	6.49
IP(EA), eV:	-9.3(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

tert-butyl 2-hydroxy-3-[2-methoxy-2-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-3-yl]ethyl]indole-1-carboxylate

Drug info:

PubChemData

Smile

CNC1=NC(=NC(=N1)S(=O)(=O)CC2=CC=CC=C2)N(C)C

DOS

IR

Vibrations