Geometry & MOs

Info

ID:	143998
PubChem CID:	53296366
Reduced:	SCl2O3N7H12C18 (1)
Stoich.:	AB2C3D7E12F18 (1)
Weight, g/mol:	442.109962
ΔH_f, kcal/mol:	50.06
Dipole, Da:	6.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770532
Charge, e:	0

Chem-info

IUPAC name:

4-[3-amino-5-methyl-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate

Drug info:

PubChemData

Smile

C[N+]1=C(C(=O)ON1)C2=C(C(=NC(=C2C#N)SCC(=O)NC3=C(C(=CC=C3)Cl)Cl)N)C#N

DOS

IR

Vibrations