Geometry & MOs

Info

ID:	168241
PubChem CID:	74940261
Reduced:	SN3O4C12H12 (1)
Stoich.:	AB3C4D12E12 (1)
Weight, g/mol:	526.180053
ΔH_f, kcal/mol:	-53.22
Dipole, Da:	6.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.114426
Charge, e:	-1

Chem-info

IUPAC name:

[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-pyridin-4-ylmethanolate

Drug info:

PubChemData

Smile

CC(=O)OCCC1C(=NC(=NN=CC2=CC=CO2)S1)[O-]

DOS

IR

Vibrations