Geometry & MOs

Info

ID:

147228

PubChem CID:

53786882

Reduced:

N2O3C27H33 (1)

Stoich.:

A2B3C27D33 (1)

Weight, g/mol:

495.172718

ΔHf, kcal/mol:

-45.26

Dipole, Da:

4.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769774

Charge, e:

 1

Chem-info

IUPAC name:

[(2R,3S,4S,5R)-5-[2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)-3-oxo-1,2,4-triazin-2-ium-2-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate

Drug info:

PubChemData

Smile

C=CC[N@+]1(CCC2CCCCC2[C@H]1C3=CC(=CC=C3)O)NC(=O)C=CC4=CC(=CC=C4)O

DOS

IR

Vibrations