Acetic acid 2-hept-2-ynyloxy-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000309
- Name
- Acetic acid 2-hept-2-ynyloxy-phenyl ester
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3 g/mol
- Structure
-
- IUPAC Name
- (2-hept-2-ynoxyphenyl)acetate
- InChI
- InChI=1S/C15H18O3/c1-3-4-5-6-9-12-17-14-10-7-8-11-15(14)18-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3
- InChI Key
- WYOSUADJFYXYQM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC#CCOc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
246.3 g/mol
Computed by RDKit
- logP
-
4.06
Computed by ALOGPS
- logS
-
-4.36
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
35.53 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 |
|---|
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.