Geometry & MOs

Info

ID:	85079
PubChem CID:	49871633
Reduced:	NO7C24H25 (1)
Stoich.:	AB7C24D25 (1)
Weight, g/mol:	283.084458
ΔH_f, kcal/mol:	-193.73
Dipole, Da:	4.06
IP(EA), eV:	-9.45(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(hydroxymethyl)phenoxy]methyl]-1-oxidoindol-1-ium-3-one

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](CC3=[N+](C4=CC=CC=C4C3=O)[O-])O)OCC5=CC=CC=C5)C

DOS

IR

Vibrations