2-Chloro-1,4-benzoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000053
- Name
- 2-Chloro-1,4-benzoquinone
- Molecular Formula
- C6H3ClO2
- Molecular Weight
- 142.54 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-1,4-benzoquinone
- InChI
- InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
- InChI Key
- WOGWYSWDBYCVDY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)C(Cl)=C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
142.54 g/mol
Computed by RDKit
- logP
-
0.94
Computed by ALOGPS
- logS
-
-1.53
Computed by ALOGPS
- Heavy Atom Count
-
9
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
34.14 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.