Geometry & MOs

Info

ID:	42458
PubChem CID:	8149577
Reduced:	ON4C21H24 (1)
Stoich.:	AB4C21D24 (1)
Weight, g/mol:	389.104542
ΔH_f, kcal/mol:	21.17
Dipole, Da:	4.85
IP(EA), eV:	-7.96(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC=C(C=C1)C#N)NC2=CC=C(C=C2)N3CCCCC3

DOS

IR

Vibrations