Geometry & MOs

Info

ID:

234225

PubChem CID:

92297963

Reduced:

BrSCl2N2O2H19C24 (1)

Stoich.:

ABC2D2E2F19G24 (1)

Weight, g/mol:

558.00157

ΔHf, kcal/mol:

51.87

Dipole, Da:

7.58

IP(EA), eV:

 -8.51(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,3aR,4R,9bR)-4-(4-bromophenyl)-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-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)Br)N[C@H]2C5=CC=C(C=C5)Cl

DOS

IR

Vibrations