Geometry & MOs

Info

ID:

166719

PubChem CID:

74724583

Reduced:

SN3O6H16C21 (1)

Stoich.:

AB3C6D16E21 (1)

Weight, g/mol:

472.083086

ΔHf, kcal/mol:

1.5

Dipole, Da:

6.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.305173

Charge, e:

 1

Chem-info

IUPAC name:

5-chloro-2'-(5-chloro-2-methoxyphenyl)spiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CSC(=N2)C(=CC3=CC(=C(C(=C3)OC)[O-])[N+](=O)[O-])C#N)OC

DOS

IR

Vibrations