Geometry & MOs

Info

ID:	218864
PubChem CID:	85090080
Reduced:	ClN2O8C25H27 (1)
Stoich.:	AB2C8D25E27 (1)
Weight, g/mol:	519.153419
ΔH_f, kcal/mol:	-249.05
Dipole, Da:	8.38
IP(EA), eV:	-8.56(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[3-[2-(3-chlorophenoxy)pyridin-3-yl]oxypropyl]-3-hydroxypyridin-1-ium-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)OC2=C(C=CC=N2)OCCCC3=C(C=[N+](C=C3)C4C(C(C(C(O4)CO)O)O)O)[O-]

DOS

IR

Vibrations