Geometry & MOs

Info

ID:

166688

PubChem CID:

74723227

Reduced:

N5O5C28H34 (1)

Stoich.:

A5B5C28D34 (1)

Weight, g/mol:

453.261414

ΔHf, kcal/mol:

-138.13

Dipole, Da:

6.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.970625

Charge, e:

 3

Chem-info

IUPAC name:

6-amino-N-cyclopentyl-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

CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NC(CC(C)C)C(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

DOS

IR

Vibrations