Geometry & MOs

Info

ID:	391316
PubChem CID:	135004286
Reduced:	NO5C15H17 (1)
Stoich.:	AB5C15D17 (1)
Weight, g/mol:	398.123977
ΔH_f, kcal/mol:	-151.14
Dipole, Da:	5.19
IP(EA), eV:	-8.6(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

diethyl (E)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-isoquinolin-2-ium-2-ylbut-2-enedioate

Drug info:

PubChemData

Smile

CC1C=CC(=C(N1CC2=CC=CO2)C(=O)OC)C(=O)OC

DOS

IR

Vibrations