Geometry & MOs

Info

ID:

194004

PubChem CID:

78468073

Reduced:

O2N5C20H24 (1)

Stoich.:

A2B5C20D24 (1)

Weight, g/mol:

320.08913

ΔHf, kcal/mol:

-27.1

Dipole, Da:

3.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.160451

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C)N1C(=C(C=C2C1=NC3=[N+](C2=O)C=C(C=C3)C)C(=O)NCC=C)N

DOS

IR

Vibrations