Geometry & MOs

Info

ID:

395719

PubChem CID:

135026336

Reduced:

PN5O15C27H43 (1)

Stoich.:

AB5C15D27E43 (1)

Weight, g/mol:

709.257153

ΔHf, kcal/mol:

-553.17

Dipole, Da:

17.07

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754967

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-2,3-dihydroxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexoxy]cyclohexyl] hydrogen phosphate

Drug info:

PubChemData

Smile

C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCC(=O)NCCCCCCO[C@@H]3[C@@H]([C@H]([C@@H]([C@H]([C@@H]3OP(=O)([O-])OC[C@@H](CO)O)O)O)O)O

DOS

IR

Vibrations