2,6-Dimethylbenzoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000049
- Name
- 2,6-Dimethylbenzoquinone
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.15 g/mol
- Structure
-
- IUPAC Name
- 2,6-dimethyl-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
- InChI Key
- SENUUPBBLQWHMF-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)C=C(C)C1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
136.15 g/mol
Computed by RDKit
- logP
-
1.13
Computed by ALOGPS
- logS
-
-1.19
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 |
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