2-Methoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI001695
- Name
- 2-Methoxy-3-(4-methylphenyl)cyclohexa-2,5-diene-1,4-dione
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.24 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-3-(p-tolyl)-1,4-benzoquinone
- InChI
- InChI=1S/C14H12O3/c1-9-3-5-10(6-4-9)13-11(15)7-8-12(16)14(13)17-2/h3-8H,1-2H3
- InChI Key
- HRYRUNYVLAOFGZ-UHFFFAOYSA-N
- Canonical SMILES
- COC1=C(c2ccc(C)cc2)C(=O)C=CC1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
228.24 g/mol
Computed by RDKit
- logP
-
2.42
Computed by ALOGPS
- logS
-
-3.95
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
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 |
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