Geometry & MOs

Info

ID:	46507
PubChem CID:	10524836
Reduced:	BrClN3O3H11C15 (1)
Stoich.:	ABC3D3E11F15 (1)
Weight, g/mol:	395.975375
ΔH_f, kcal/mol:	11.9
Dipole, Da:	8.1
IP(EA), eV:	-8.89(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-chloro-N-[[(2-cyanoacetyl)amino]carbamothioyl]thieno[2,3-f][1,3]benzodioxole-6-carboxamide

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C=CC(=C1)Cl)N=CC2=C(C=CC=C2Br)[N+](=O)[O-]

DOS

IR

Vibrations