1,4-Naphthoquinone
Inhibitor information
- CovInDB Inhibitor
- CI000024
- Name
- 1,4-Naphthoquinone
- Molecular Formula
- C10H6O2
- Molecular Weight
- 158.15 g/mol
- Structure
-
- IUPAC Name
- naphthalene-1,4-dione
- InChI
- InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
- InChI Key
- FRASJONUBLZVQX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)c2ccccc21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
158.15 g/mol
Computed by RDKit
- logP
-
1.61
Computed by ALOGPS
- logS
-
-2.28
Computed by ALOGPS
- Heavy Atom Count
-
12
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
-
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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.