Geometry & MOs

Info

ID:

184429

PubChem CID:

77159690

Reduced:

F3O4N6C23H31 (1)

Stoich.:

A3B4C6D23E31 (1)

Weight, g/mol:

382.171556

ΔHf, kcal/mol:

-282.8

Dipole, Da:

2.6

IP(EA), eV:

 -9.26(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

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-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N2CC(CC(C2)C(=O)OC)C3CCCCC3)NC4=CC=NN4.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations