Piperonal
Inhibitor information
- CovInDB Inhibitor
- CI000023
- Name
- Piperonal
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.13 g/mol
- Structure
-
- IUPAC Name
- 1,3-benzodioxole-5-carbaldehyde
- InChI
- InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
- InChI Key
- SATCULPHIDQDRE-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1ccc2c(c1)OCO2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
150.13 g/mol
Computed by RDKit
- logP
-
0.79
Computed by ALOGPS
- logS
-
-1.26
Computed by ALOGPS
- Heavy Atom Count
-
11
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
-
35.53 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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