1,4-Naphthalenedione, 5-(acetyloxy)-
Inhibitor information
- CovInDB Inhibitor
- CI000124
- Name
- 1,4-Naphthalenedione, 5-(acetyloxy)-
- Molecular Formula
- C12H8O4
- Molecular Weight
- 216.19 g/mol
- Structure
-
- IUPAC Name
- (5,8-dioxo-1-naphthyl)acetate
- InChI
- InChI=1S/C12H8O4/c1-7(13)16-11-4-2-3-8-9(14)5-6-10(15)12(8)11/h2-6H,1H3
- InChI Key
- BSKQCCPLVNJCQE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1cccc2c1C(=O)C=CC2=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
216.19 g/mol
Computed by RDKit
- logP
-
1.51
Computed by ALOGPS
- logS
-
-3.07
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
60.44 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.