Geometry & MOs

Info

ID:

173383

PubChem CID:

75631821

Reduced:

N4O23C45H70 (1)

Stoich.:

A4B23C45D70 (1)

Weight, g/mol:

590.164221

ΔHf, kcal/mol:

-1034.44

Dipole, Da:

6.38

IP(EA), eV:

 -9.56(0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-benzyl-6-(2-chlorophenyl)-5-ethoxy-7-(4-methylphenyl)sulfonyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1(OC2C(C(OC2O1)(CNC(=O)C3(C(C4C(O3)OC(O4)(C)C)OC)CNC(=O)OC(C)(C)C)C(=O)NCC5(C(C6C(O5)OC(O6)(C)C)OC)C(=O)NCC7(C(C8C(O7)OC(O8)(C)C)OC)C(=O)O)OC)C

DOS

IR

Vibrations