Geometry & MOs

Info

ID:	219928
PubChem CID:	85165054
Reduced:	NS3O4C26H32 (1)
Stoich.:	AB3C4D26E32 (1)
Weight, g/mol:	617.920296
ΔH_f, kcal/mol:	-90.78
Dipole, Da:	3.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.474759
Charge, e:	0

Chem-info

IUPAC name:

3-O-[(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2,2,2-trichloroethyl) benzene-1,3-dicarboxylate

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC4=C(C=C3)OCCSCCOCCOCCSCCO4

DOS

IR

Vibrations