Geometry & MOs

Info

ID:

304891

PubChem CID:

124766280

Reduced:

SN2O7C25H26 (1)

Stoich.:

AB2C7D25E26 (1)

Weight, g/mol:

498.146072

ΔHf, kcal/mol:

-214.89

Dipole, Da:

1.89

IP(EA), eV:

 -8.54(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,3R,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)[C@]1([C@H]2[C@H]([C@H](N1)C3=CC=C(C=C3)O)C(=O)N(C2=O)C4=CC5=C(C=C4)OCCO5)CCSC

DOS

IR

Vibrations