p-Toluquinone
Inhibitor information
- CovInDB Inhibitor
- CI000031
- Name
- p-Toluquinone
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.12 g/mol
- Structure
-
- IUPAC Name
- 2-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
- InChI Key
- VTWDKFNVVLAELH-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)C=CC1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
122.12 g/mol
Computed by RDKit
- logP
-
0.66
Computed by ALOGPS
- logS
-
-0.86
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 |
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