2-methoxynaphthalene-1,4-dione
Inhibitor information
- CovInDB Inhibitor
- CI007066
- Name
- 2-methoxynaphthalene-1,4-dione
- Molecular Formula
- C11H8O3
- Molecular Weight
- 188.0473441 g/mol
- Structure
-
- IUPAC Name
- 2-methoxynaphthalene-1,4-dione
- InChI
- InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
- InChI Key
- OBGBGHKYJAOXRR-UHFFFAOYSA-N
- Canonical SMILES
- COC1=CC(=O)c2ccccc2C1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
188.0473441 g/mol
Computed by RDKit
- logP
-
1.7
Computed by ALOGPS
- logS
-
-2.62
Computed by ALOGPS
- Heavy Atom Count
-
14
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
-
1
Computed by RDKit
- Topological Polar Surface Area
-
43.37 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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