Geometry & MOs

Info

ID:

133366

PubChem CID:

51516331

Reduced:

SO2F3N3H15C22 (1)

Stoich.:

AB2C3D3E15F22 (1)

Weight, g/mol:

320.123303

ΔHf, kcal/mol:

-118.04

Dipole, Da:

10.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.032289

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4S,5S)-2-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2NC(=O)C[C@H]3C(=NC(=NC4=CC=CC=C4C(F)(F)F)S3)[O-]

DOS

IR

Vibrations