Geometry & MOs

Info

ID:

234218

PubChem CID:

92297947

Reduced:

BrClSN2O4H20C25 (1)

Stoich.:

ABCD2E4F20G25 (1)

Weight, g/mol:

578.139069

ΔHf, kcal/mol:

-22.45

Dipole, Da:

7.12

IP(EA), eV:

 -8.98(-1.54)

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]-pyrrolidin-1-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)C(=O)O)N[C@H]2C5=CC=CC=C5Br

DOS

IR

Vibrations