Geometry & MOs

Info

ID:

302484

PubChem CID:

124361938

Reduced:

Cl2N2O3H19C27 (1)

Stoich.:

A2B2C3D19E27 (1)

Weight, g/mol:

417.09364

ΔHf, kcal/mol:

-1.13

Dipole, Da:

6.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.139671

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,6aS)-3-(4-methoxybenzoyl)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@]2([C@@H]([C@H](C(=C(O2)O)C#N)C3=CC(=C(C=C3)Cl)Cl)[N+]4=CC=CC5=CC=CC=C54)O

DOS

IR

Vibrations