Geometry & MOs

Info

ID:

166756

PubChem CID:

74730100

Reduced:

Cl2N2O5C25H25 (1)

Stoich.:

A2B2C5D25E25 (1)

Weight, g/mol:

436.142794

ΔHf, kcal/mol:

-118.43

Dipole, Da:

9.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768729

Charge, e:

 1

Chem-info

IUPAC name:

2'-(4-chlorophenyl)-7-ethylspiro[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)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)Cl)[O-])Cl

DOS

IR

Vibrations