Geometry & MOs

Info

ID:	175103
PubChem CID:	75855860
Reduced:	SO3N4H19C20 (1)
Stoich.:	AB3C4D19E20 (1)
Weight, g/mol:	394.109962
ΔH_f, kcal/mol:	-28.7
Dipole, Da:	1.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.875866
Charge, e:	0

Chem-info

IUPAC name:

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=[NH+]C2=C1C(=C(S2)C(=O)OC(C)C3=NN=C(O3)C4=CC=CC=C4)N)C

DOS

IR

Vibrations