Geometry & MOs

Info

ID:	195221
PubChem CID:	78656229
Reduced:	N3O5H21C23 (1)
Stoich.:	A3B5C21D23 (1)
Weight, g/mol:	406.119858
ΔH_f, kcal/mol:	-118.77
Dipole, Da:	8.24
IP(EA), eV:	-9.58(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-oxo-8aH-isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)N(C)CCC#N)OC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)CC3=CC=CC=C3

DOS

IR

Vibrations