2,5-Dichloro-1,4-benzoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000033
- Name
- 2,5-Dichloro-1,4-benzoquinone
- Molecular Formula
- C6H2Cl2O2
- Molecular Weight
- 176.98 g/mol
- Structure
-
- IUPAC Name
- 2,5-dichloro-1,4-benzoquinone
- InChI
- InChI=1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
- InChI Key
- LNXVNZRYYHFMEY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(Cl)C(=O)C=C1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
176.98 g/mol
Computed by RDKit
- logP
-
1.62
Computed by ALOGPS
- logS
-
-2.33
Computed by ALOGPS
- Heavy Atom Count
-
10
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.