Geometry & MOs

Info

ID:

390983

PubChem CID:

135001991

Reduced:

ClPN2S2O4C13H14 (1)

Stoich.:

ABC2D2E4F13G14 (1)

Weight, g/mol:

442.174001

ΔHf, kcal/mol:

-106.6

Dipole, Da:

6.95

IP(EA), eV:

 -9.24(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (3aR,4R,6R,6aS)-6-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-5-benzyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-4-carboxylate

Drug info:

PubChemData

Smile

CCOP(=S)(C1=C(SC(=N1)C2=CC(=CC=C2)[N+](=O)[O-])Cl)OCC

DOS

IR

Vibrations