Geometry & MOs

Info

ID:

391387

PubChem CID:

135004688

Reduced:

NO7H16C19 (1)

Stoich.:

AB7C16D19 (1)

Weight, g/mol:

483.204573

ΔHf, kcal/mol:

-200.56

Dipole, Da:

5.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.231195

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (1R,2S,3aR,4S,5R,7aR)-6-formyl-1'-methyl-2',3-dioxo-1-phenyl-5-[(E)-prop-1-enyl]spiro[2,3a,5,7a-tetrahydro-1H-indene-4,3'-indole]-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)/C(=C(\C(=O)OC)/[N+]1=CC=CC2=CC=CC=C21)/C3=C(COC3=O)O

DOS

IR

Vibrations