2-Methoxycyclohexa-2,5-diene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI000059
- Name
- 2-Methoxycyclohexa-2,5-diene-1,4-dione
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.12 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
- InChI Key
- ZJKWJHONFFKJHG-UHFFFAOYSA-N
- Canonical SMILES
- COC1=CC(=O)C=CC1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
138.12 g/mol
Computed by RDKit
- logP
-
0.34
Computed by ALOGPS
- logS
-
-0.96
Computed by ALOGPS
- Heavy Atom Count
-
10
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
43.37 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 |
|---|