Geometry & MOs

Info

ID:

234231

PubChem CID:

92297970

Reduced:

ClS2N4O6H21C24 (1)

Stoich.:

AB2C4D6E21F24 (1)

Weight, g/mol:

594.133983

ΔHf, kcal/mol:

-23.13

Dipole, Da:

8.5

IP(EA), eV:

 -9.16(-1.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3aS,4R,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone

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)S(=O)(=O)N)N[C@H]2C5=CC(=CC=C5)[N+](=O)[O-]

DOS

IR

Vibrations