General Information of the Compound
| Compound ID |
CP0462760
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C13H8F2O2S
|
||||||||||||||||||
| Molecular Weight |
266.268
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)c1cc2CCc3c(F)c(F)ccc3-c2s1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C13H8F2O2S/c14-9-4-3-8-7(11(9)15)2-1-6-5-10(13(16)17)18-12(6)8/h3-5H,1-2H2,(H,16,17)
Show/Hide
|
||||||||||||||||||
| InChIKey |
XKZPOWJSECOGIV-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06380, Palmitoleoyl-protein carboxylesterase NOTUM
Protein ID: PT05574, Palmitoleoyl-protein carboxylesterase NOTUM