Acetic acid 2-octyl-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000422
- Name
- Acetic acid 2-octyl-phenyl ester
- Molecular Formula
- C16H24O2
- Molecular Weight
- 248.36 g/mol
- Structure
-
- IUPAC Name
- (2-octylphenyl)acetate
- InChI
- InChI=1S/C16H24O2/c1-3-4-5-6-7-8-11-15-12-9-10-13-16(15)18-14(2)17/h9-10,12-13H,3-8,11H2,1-2H3
- InChI Key
- QIVYOZULGVIRKZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
248.36 g/mol
Computed by RDKit
- logP
-
6.01
Computed by ALOGPS
- logS
-
-5.79
Computed by ALOGPS
- Heavy Atom Count
-
18
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
-
8
Computed by RDKit
- Topological Polar Surface Area
-
26.3 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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.