Geometry & MOs

Info

ID:

336592

PubChem CID:

127255599

Reduced:

NaSF2N3O5C16H16 (1)

Stoich.:

ABC2D3E5F16G16 (1)

Weight, g/mol:

511.128567

ΔHf, kcal/mol:

-287.56

Dipole, Da:

9.66

IP(EA), eV:

 -7.84(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol;2-hydroxypropane-1,2,3-tricarboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=C(C=C3)OC(F)F)OC.O.[Na+]

DOS

IR

Vibrations