Geometry & MOs

Info

ID:	218863
PubChem CID:	85090079
Reduced:	SO8C26H46 (1)
Stoich.:	AB8C26D46 (1)
Weight, g/mol:	518.145594
ΔH_f, kcal/mol:	-433.84
Dipole, Da:	6.38
IP(EA), eV:	-8.98(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[2-(3-chlorophenoxy)pyridin-3-yl]oxypropyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-olate

Drug info:

PubChemData

Smile

CCC(C)(C)C(=O)OC1CC(CC2C1C(C(CC2)C)CCC(CC(CC(=O)O)O)O)S(=O)CCO

DOS

IR

Vibrations