Geometry & MOs

Info

ID:	166660
PubChem CID:	74723092
Reduced:	SN2O6H23C25 (1)
Stoich.:	AB2C6D23E25 (1)
Weight, g/mol:	465.052073
ΔH_f, kcal/mol:	-102.58
Dipole, Da:	13.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.978855
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=NC(=C(S3)C)C)C4=CC(=C(C=C4)O)OC)[O-]

DOS

IR

Vibrations