Geometry & MOs

Info

ID:

85612

PubChem CID:

49877669

Reduced:

SN3O6H17C22 (1)

Stoich.:

AB3C6D17E22 (1)

Weight, g/mol:

446.1278

ΔHf, kcal/mol:

-57.06

Dipole, Da:

4.82

IP(EA), eV:

 -9.05(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC=CS3)C4=CC(=CC=C4)[N+](=O)[O-])/O)OC

DOS

IR

Vibrations