Geometry & MOs

Info

ID:

170528

PubChem CID:

75247995

Reduced:

FSN2O9C27H31 (1)

Stoich.:

ABC2D9E27F31 (1)

Weight, g/mol:

589.188272

ΔHf, kcal/mol:

-390.33

Dipole, Da:

10.7

IP(EA), eV:

 -9.37(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-benzylcarbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC3C(C(CC(C3(C2)O)OC(=O)NCC4=CC=CC=C4F)C(=O)OC)C(=O)OC

DOS

IR

Vibrations