Geometry & MOs

Info

ID:	143796
PubChem CID:	53265023
Reduced:	KOSN2H7C9 (1)
Stoich.:	ABCD2E7F9 (1)
Weight, g/mol:	632.176327
ΔH_f, kcal/mol:	-18.9
Dipole, Da:	7.8
IP(EA), eV:	-7.53(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[2-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=NN=C(O2)[S-].[K+]

DOS

IR

Vibrations