Geometry & MOs

Info

ID:

184430

PubChem CID:

77159691

Reduced:

N2F3O5C16H25 (1)

Stoich.:

A2B3C5D16E25 (1)

Weight, g/mol:

383.179381

ΔHf, kcal/mol:

-412.05

Dipole, Da:

2.62

IP(EA), eV:

 -9.53(0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3a-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(1,1,1-trifluoropropan-2-yl)-3,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-ium-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C(F)(F)F)[N+]1(CCC2(C1CN(C2)C(=O)OC(C)(C)C)OC)C(=O)[O-]

DOS

IR

Vibrations