Isophthalaldehyde
Inhibitor information
- CovInDB Inhibitor
- CI000042
- Name
- Isophthalaldehyde
- Molecular Formula
- C8H6O2
- Molecular Weight
- 134.13 g/mol
- Structure
-
- IUPAC Name
- benzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
- InChI Key
- IZALUMVGBVKPJD-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1cccc(C=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
134.13 g/mol
Computed by RDKit
- logP
-
1.28
Computed by ALOGPS
- logS
-
-1.93
Computed by ALOGPS
- Heavy Atom Count
-
10
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
34.14 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 |
|---|