Geometry & MOs

Info

ID:	223589
PubChem CID:	85335282
Reduced:	NSO6C23H29 (1)
Stoich.:	ABC6D23E29 (1)
Weight, g/mol:	447.171559
ΔH_f, kcal/mol:	-209.96
Dipole, Da:	2.35
IP(EA), eV:	-8.1(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(4a-hydroxy-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl)propylsulfanyl]propanoic acid

Drug info:

PubChemData

Smile

CCOC(CC1=CC=C(C=C1)NCC=CC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)OCC

DOS

IR

Vibrations