2-(4-Iodophenyl)cyclohexa-2,5-diene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI001391
- Name
- 2-(4-Iodophenyl)cyclohexa-2,5-diene-1,4-dione
- Molecular Formula
- C12H7IO2
- Molecular Weight
- 310.09 g/mol
- Structure
-
- IUPAC Name
- 2-(4-iodophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7IO2/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H
- InChI Key
- GJVKVMMYMKDZMO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)C(c2ccc(I)cc2)=C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
310.09 g/mol
Computed by RDKit
- logP
-
2.85
Computed by ALOGPS
- logS
-
-4.29
Computed by ALOGPS
- Heavy Atom Count
-
15
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
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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