Geometry & MOs

Info

ID:

141934

PubChem CID:

52954326

Reduced:

SN4O5C23H23 (1)

Stoich.:

AB4C5D23E23 (1)

Weight, g/mol:

495.143523

ΔHf, kcal/mol:

-98.73

Dipole, Da:

4.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.889682

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 6-(4-chlorobenzoyl)imino-7-(3-methoxypropyl)-2-oxo-7,9-diaza-1-azoniatricyclo[8.4.0.03,8]tetradeca-1(14),3,8,10,12-pentaene-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1C=C2C(=NC3=CC=CC=[N+]3C2=O)N(C1=NC(=O)C4=CC=CS4)CCCOC

DOS

IR

Vibrations