Benzaldehyde
Inhibitor information
- CovInDB Inhibitor
- CI000001
- Name
- Benzaldehyde
- Molecular Formula
- C7H6O
- Molecular Weight
- 106.12 g/mol
- Structure
-
- IUPAC Name
- benzaldehyde
- InChI
- InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
- InChI Key
- HUMNYLRZRPPJDN-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
106.12 g/mol
Computed by RDKit
- logP
-
1.6
Computed by ALOGPS
- logS
-
-1.29
Computed by ALOGPS
- Heavy Atom Count
-
8
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
17.07 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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