Geometry & MOs

Info

ID:

184808

PubChem CID:

77210979

Reduced:

ClO5N7C26H31 (1)

Stoich.:

AB5C7D26E31 (1)

Weight, g/mol:

491.201848

ΔHf, kcal/mol:

-125.08

Dipole, Da:

11.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.897256

Charge, e:

 1

Chem-info

IUPAC name:

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-phenacyl-7-(3,3,3-trifluoropropyl)-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)CC(=O)C3=CC=CC=C3)CC(=O)N4CCOCC4)N5CCC6C5=CNC6.Cl

DOS

IR

Vibrations