Geometry & MOs

Info

ID:

234223

PubChem CID:

92297957

Reduced:

BrClS2N3O4H21C24 (1)

Stoich.:

ABC2D3E4F21G24 (1)

Weight, g/mol:

525.076134

ΔHf, kcal/mol:

-17.79

Dipole, Da:

10.05

IP(EA), eV:

 -8.82(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,3aR,4R,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)S(=O)(=O)N)N[C@H]2C5=CC=C(C=C5)Br

DOS

IR

Vibrations