Geometry & MOs

Info

ID:

166677

PubChem CID:

74723216

Reduced:

N2O4C26H35 (1)

Stoich.:

A2B4C26D35 (1)

Weight, g/mol:

481.292714

ΔHf, kcal/mol:

-133.75

Dipole, Da:

3.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761768

Charge, e:

 3

Chem-info

IUPAC name:

6-amino-N-cyclohexyl-11-methyl-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-9-aza-1,7-diazoniatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,8,10,12-hexaene-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C[NH+]2CCC3(CCCCC3C2C4=C(C=C(C=C4)OC)OC)O

DOS

IR

Vibrations