3,4-Dihydroxybenzaldehyde
Inhibitor information
- CovInDB Inhibitor
- CI000026
- Name
- 3,4-Dihydroxybenzaldehyde
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.12 g/mol
- Structure
-
- IUPAC Name
- 3,4-dihydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
- InChI Key
- IBGBGRVKPALMCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1ccc(O)c(O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
138.12 g/mol
Computed by RDKit
- logP
-
0.89
Computed by ALOGPS
- logS
-
-0.99
Computed by ALOGPS
- Heavy Atom Count
-
10
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
57.53 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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