Geometry & MOs

Info

ID:

141932

PubChem CID:

52954324

Reduced:

N4O5H29C31 (1)

Stoich.:

A4B5C29D31 (1)

Weight, g/mol:

451.161759

ΔHf, kcal/mol:

-80.33

Dipole, Da:

4.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.867079

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 6-(furan-2-carbonylimino)-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=C(C=C4)C5=CC=CC=C5)CCCOC

DOS

IR

Vibrations