Geometry & MOs

Info

ID:

234224

PubChem CID:

92297962

Reduced:

ClSN3O6H20C25 (1)

Stoich.:

ABC3D6E20F25 (1)

Weight, g/mol:

547.97277

ΔHf, kcal/mol:

-28.7

Dipole, Da:

7.29

IP(EA), eV:

 -9.21(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,3aR,4R,9bR)-8-bromo-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

Drug info:

PubChemData

Smile

C1[C@@H]2[C@@H]([C@@H]([C@@H]1SC3=CC=CC=C3[N+](=O)[O-])Cl)C4=C(C(=CC=C4)C(=O)O)N[C@H]2C5=CC(=CC=C5)[N+](=O)[O-]

DOS

IR

Vibrations