Geometry & MOs

Info

ID:

134482

PubChem CID:

51704546

Reduced:

NO8C28H38 (1)

Stoich.:

AB8C28D38 (1)

Weight, g/mol:

480.091543

ΔHf, kcal/mol:

-353.95

Dipole, Da:

6.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760037

Charge, e:

 1

Chem-info

IUPAC name:

(3R,3'S,5'S)-7-chloro-N-(5-chloro-2-methoxyphenyl)-5'-(2-methylsulfanylethyl)-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)[O-])NC(=O)CCC(=O)OCC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@@]34C)C)O

DOS

IR

Vibrations