Geometry & MOs

Info

ID:	430045
PubChem CID:	135170102
Reduced:	ON3C20H21 (1)
Stoich.:	AB3C20D21 (1)
Weight, g/mol:	542.088283
ΔH_f, kcal/mol:	14.86
Dipole, Da:	4.05
IP(EA), eV:	-8.63(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-oxo-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-triene-9-carbonyl]oxybenzenesulfonic acid

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)NC34C=NC5=C(O4)C=CC6=C5C=CC=N6

DOS

IR

Vibrations