Geometry & MOs

Info

ID:	137123
PubChem CID:	52154518
Reduced:	NO2C8H10 (3)
Stoich.:	AB2C8D10 (3)
Weight, g/mol:	399.148201
ΔH_f, kcal/mol:	-157.33
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.045360
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-(3,4-diethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)[C@@H]2C(=C(C3=C(N(N=C3C)C)C)[O-])C(=O)C(=O)N2CCOC)OCC

DOS

IR

Vibrations