Geometry & MOs

Info

ID:

134493

PubChem CID:

51705512

Reduced:

ClNSO5C24H28 (1)

Stoich.:

ABCD5E24F28 (1)

Weight, g/mol:

406.140783

ΔHf, kcal/mol:

-207.74

Dipole, Da:

5.84

IP(EA), eV:

 -8.64(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,5R)-7-chloro-1'-(2-methoxyethyl)-3-methyl-4',6'-dioxospiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-pyrimidine]-2'-olate

Drug info:

PubChemData

Smile

CCSCCOC(=O)C1=C(NC2=C([C@@H]1C3=CC(=CC=C3)Cl)C(=O)[C@H]([C@@H](C2)C)C(=O)OC)C

DOS

IR

Vibrations