Aspirin
Inhibitor information
- CovInDB Inhibitor
- CI000003
- Name
- Aspirin
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.16 g/mol
- Structure
-
- IUPAC Name
- 2-acetoxybenzoicacid
- InChI
- InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
- InChI Key
- BSYNRYMUTXBXSQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccccc1C(=O)O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
180.16 g/mol
Computed by RDKit
- logP
-
1.43
Computed by ALOGPS
- logS
-
-2.09
Computed by ALOGPS
- Heavy Atom Count
-
13
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
63.6 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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