Geometry & MOs

Info

ID:

305123

PubChem CID:

124766553

Reduced:

ClSN3O6H20C25 (1)

Stoich.:

ABC3D6E20F25 (1)

Weight, g/mol:

525.076134

ΔHf, kcal/mol:

-30.99

Dipole, Da:

4.73

IP(EA), eV:

 -8.99(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,3aR,4S,9bR)-1-chloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

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