Geometry & MOs

Info

ID:	168227
PubChem CID:	74938586
Reduced:	SO2N6H19C21 (1)
Stoich.:	AB2C6D19E21 (1)
Weight, g/mol:	398.115911
ΔH_f, kcal/mol:	135.58
Dipole, Da:	9.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.250742
Charge, e:	-1

Chem-info

IUPAC name:

[1-butyl-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C2=NN=C(N2N=CC3=CC(=C(C=C3)OC)OCC4=CC=CC=C4)[S-]

DOS

IR

Vibrations