Geometry & MOs

Info

ID:

234219

PubChem CID:

92297948

Reduced:

ClSN4O5H27C29 (1)

Stoich.:

ABC4D5E27F29 (1)

Weight, g/mol:

594.133983

ΔHf, kcal/mol:

6.53

Dipole, Da:

8.14

IP(EA), eV:

 -8.79(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2R,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

C1CCN(C1)C(=O)C2=CC=CC3=C2N[C@H]([C@@H]4[C@H]3[C@@H]([C@@H](C4)SC5=CC=CC=C5[N+](=O)[O-])Cl)C6=CC=C(C=C6)[N+](=O)[O-]

DOS

IR

Vibrations