Geometry & MOs

Info

ID:	166767
PubChem CID:	74731816
Reduced:	ClN2O6C26H30 (1)
Stoich.:	AB2C6D26E30 (1)
Weight, g/mol:	485.117118
ΔH_f, kcal/mol:	-169.36
Dipole, Da:	5.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807975
Charge, e:	-1

Chem-info

IUPAC name:

[2-(3,4-dimethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C(=O)N2CCC[NH+]4CCOCC4)OC

DOS

IR

Vibrations