Geometry & MOs

Info

ID:

305050

PubChem CID:

124766466

Reduced:

ClSN3O6H18C20 (1)

Stoich.:

ABC3D6E18F20 (1)

Weight, g/mol:

463.060484

ΔHf, kcal/mol:

-63.02

Dipole, Da:

7.55

IP(EA), eV:

 -9.27(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1[C@H]2C[C@H]([C@H]([C@H]2C3=C(C=CC(=C3N1)C(=O)O)[N+](=O)[O-])Cl)SC4=CC=CC=C4[N+](=O)[O-]

DOS

IR

Vibrations