Geometry & MOs

Info

ID:

305097

PubChem CID:

124766520

Reduced:

ClSN4O8H19C25 (1)

Stoich.:

ABC4D8E19F25 (1)

Weight, g/mol:

449.044834

ΔHf, kcal/mol:

-30.0

Dipole, Da:

8.17

IP(EA), eV:

 -9.7(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,3aR,9bR)-1-chloro-9-nitro-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(=C4N[C@@H]2C5=CC=C(C=C5)[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations