Geometry & MOs

Info

ID:	218286
PubChem CID:	85089128
Reduced:	ClN2S2O5C18H21 (1)
Stoich.:	AB2C2D5E18F21 (1)
Weight, g/mol:	444.110644
ΔH_f, kcal/mol:	-138.03
Dipole, Da:	5.96
IP(EA), eV:	-8.83(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxybutyl 2-[5-chloro-2-[4-(3-chlorophenoxy)-3-oxobut-1-enyl]-3-hydroxycyclopentyl]acetate

Drug info:

PubChemData

Smile

CC(C)(C(C(=O)NO)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Cl)SC

DOS

IR

Vibrations