Geometry & MOs

Info

ID:

166655

PubChem CID:

74723087

Reduced:

ClSN2O5H20C27 (1)

Stoich.:

ABC2D5E20F27 (1)

Weight, g/mol:

471.213126

ΔHf, kcal/mol:

-58.73

Dipole, Da:

4.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768236

Charge, e:

 1

Chem-info

IUPAC name:

4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C4=CC=C(C=C4)Cl)[O-])C(=O)C3=O)C5=CC=C(C=C5)OC

DOS

IR

Vibrations