Geometry & MOs

Info

ID:

194008

PubChem CID:

78468279

Reduced:

SO2N3C22H24 (1)

Stoich.:

AB2C3D22E24 (1)

Weight, g/mol:

388.169488

ΔHf, kcal/mol:

18.82

Dipole, Da:

25.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.070950

Charge, e:

 1

Chem-info

IUPAC name:

5-(4-ethoxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

Drug info:

PubChemData

Smile

CC[NH+]1CCC2=C(C1)SC3=C2C(=O)NC(N3)C4=C(C=CC5=CC=CC=C54)OC

DOS

IR

Vibrations