Geometry & MOs

Info

ID:

162472

PubChem CID:

57394771

Reduced:

S2N3O7C13H19 (1)

Stoich.:

A2B3C7D13E19 (1)

Weight, g/mol:

555.119266

ΔHf, kcal/mol:

-260.76

Dipole, Da:

7.28

IP(EA), eV:

 -9.09(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-(4-sulfamoylphenyl)thiourea

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC(=S)N[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N

DOS

IR

Vibrations