Geometry & MOs

Info

ID:

304982

PubChem CID:

124766386

Reduced:

ClN2O4C18H21 (1)

Stoich.:

AB2C4D18E21 (1)

Weight, g/mol:

486.179087

ΔHf, kcal/mol:

-145.44

Dipole, Da:

3.19

IP(EA), eV:

 -9.72(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (1S,3R,3aR,6aR)-1-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CCC[C@]1([C@H]2[C@H]([C@H](N1)C3=CC=C(C=C3)Cl)C(=O)N(C2=O)C)C(=O)OC

DOS

IR

Vibrations