Geometry & MOs

Info

ID:	20532
PubChem CID:	584488
Reduced:	NSO8C21H23 (1)
Stoich.:	ABC8D21E23 (1)
Weight, g/mol:	449.114438
ΔH_f, kcal/mol:	-269.07
Dipole, Da:	7.93
IP(EA), eV:	-8.77(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(C3COC2O3)NCC4=CC5=C(C=C4)OCO5)O

DOS

IR

Vibrations