Geometry & MOs

Info

ID:

134389

PubChem CID:

51689515

Reduced:

NO12C19H26 (1)

Stoich.:

AB12C19D26 (1)

Weight, g/mol:

461.153325

ΔHf, kcal/mol:

-486.13

Dipole, Da:

6.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.120429

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2R,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)[O-])N[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O

DOS

IR

Vibrations