Geometry & MOs

Info

ID:

166745

PubChem CID:

74728174

Reduced:

S2N3O4C24H26 (1)

Stoich.:

A2B3C4D24E26 (1)

Weight, g/mol:

498.152124

ΔHf, kcal/mol:

-57.44

Dipole, Da:

4.5

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.790323

Charge, e:

 1

Chem-info

IUPAC name:

[2-ethoxy-4-(3-oxo-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)[NH+]1CCC2=C(C1)SC3=C2C(=O)NC(N3)C4=CC(=C(C=C4)OC(=O)C5=CC=CS5)OC

DOS

IR

Vibrations