Geometry & MOs

Info

ID:	166611
PubChem CID:	74716842
Reduced:	O2N4H15C25 (1)
Stoich.:	A2B4C15D25 (1)
Weight, g/mol:	517.123346
ΔH_f, kcal/mol:	94.17
Dipole, Da:	6.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.206198
Charge, e:	-1

Chem-info

IUPAC name:

[2-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=NN4C(=C5C(=NC4=O)C6=CC=CC=C6N5)[O-]

DOS

IR

Vibrations