ethyl 3-phenylprop-2-ynoate
Inhibitor information
- CovInDB Inhibitor
- CI005020
- Name
- ethyl 3-phenylprop-2-ynoate
- Molecular Formula
- C11H10O2
- Molecular Weight
- 174.0680796 g/mol
- Structure
-
- IUPAC Name
- ethyl 3-phenylprop-2-ynoate
- InChI
- InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3
- InChI Key
- ACJOYTKWHPEIHW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C#Cc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
174.0680796 g/mol
Computed by RDKit
- logP
-
3.079
Computed by ALOGPS
- logS
-
-2.825
Computed by ALOGPS
- Heavy Atom Count
-
13
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
-
1
Computed by RDKit
- Topological Polar Surface Area
-
26.3 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|