Geometry & MOs

Info

ID:	46560
PubChem CID:	10525221
Reduced:	S2O3N5C17H17 (1)
Stoich.:	A2B3C5D17E17 (1)
Weight, g/mol:	403.155036
ΔH_f, kcal/mol:	-6.78
Dipole, Da:	6.72
IP(EA), eV:	-9.04(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(7R)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-2,7-dimethyl-6,8-dioxoisoquinolin-7-yl] acetate

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=C(N3C([C@@H](C3=O)N)SC2)C(=O)O)C4=CC=CC=C4

DOS

IR

Vibrations