Geometry & MOs

Info

ID:	168231
PubChem CID:	74939072
Reduced:	N2Cl3O4H10C21 (1)
Stoich.:	A2B3C4D10E21 (1)
Weight, g/mol:	453.127289
ΔH_f, kcal/mol:	-6.58
Dipole, Da:	19.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.051367
Charge, e:	-1

Chem-info

IUPAC name:

[1-(1,3-benzothiazol-2-yl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-phenylmethanolate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C(=O)C(=CC3=CC=C(O3)C4=C(C=C(C=C4)Cl)Cl)C(=NC2=O)[O-])Cl

DOS

IR

Vibrations