Geometry & MOs

Info

ID:	166654
PubChem CID:	74723086
Reduced:	NO4C31H38 (1)
Stoich.:	AB4C31D38 (1)
Weight, g/mol:	519.078146
ΔH_f, kcal/mol:	-152.8
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756196
Charge, e:	-1

Chem-info

IUPAC name:

(4-chlorophenyl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3C4CC5C6(CCCC(C6CCC5(C3C2=O)C=C4C(C)C)(C)C(=O)[O-])C

DOS

IR

Vibrations