Geometry & MOs

Info

ID:

170529

PubChem CID:

75247996

Reduced:

SN3O7C31H31 (1)

Stoich.:

AB3C7D31E31 (1)

Weight, g/mol:

579.167536

ΔHf, kcal/mol:

-227.0

Dipole, Da:

9.18

IP(EA), eV:

 -9.27(-0.77)

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-(furan-2-ylmethyl)carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CC4C(CC3(C2)OC(=O)NCC5=CC=CC=C5)C(=O)N(C4=O)C6=CC=CC=C6)O

DOS

IR

Vibrations