Geometry & MOs

Info

ID:	189544
PubChem CID:	77870407
Reduced:	NaS2O8N10C27H31 (1)
Stoich.:	AB2C8D10E27F31 (1)
Weight, g/mol:	480.226037
ΔH_f, kcal/mol:	-227.9
Dipole, Da:	14.72
IP(EA), eV:	-8.82(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;2-[2-(diethylamino)propyl]-7-methoxy-4-phenylisoquinolin-1-one

Drug info:

PubChemData

Smile

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)N(C5CNC(NC5=O)C6CC6)C(=O)N)OC)SC2)C(=O)[O-].[Na+]

DOS

IR

Vibrations