2,6-Dimethoxy-1,4-benzoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000050
- Name
- 2,6-Dimethoxy-1,4-benzoquinone
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.15 g/mol
- Structure
-
- IUPAC Name
- 2,6-dimethoxy-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
- InChI Key
- OLBNOBQOQZRLMP-UHFFFAOYSA-N
- Canonical SMILES
- COC1=CC(=O)C=C(OC)C1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
168.15 g/mol
Computed by RDKit
- logP
-
0.36
Computed by ALOGPS
- logS
-
-1.38
Computed by ALOGPS
- Heavy Atom Count
-
12
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
52.6 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 |
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