2-Cyano-N-(2-phenylethyl)acetamide
Inhibitor information
- CovInDB Inhibitor
- CI000091
- Name
- 2-Cyano-N-(2-phenylethyl)acetamide
- Molecular Formula
- C11H12N2O
- Molecular Weight
- 188.23 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(2-phenylethyl)acetamide
- InChI
- InChI=1S/C11H12N2O/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2,(H,13,14)
- InChI Key
- OQQDNRCAXZQBCE-UHFFFAOYSA-N
- Canonical SMILES
- N#CCC(=O)NCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
188.23 g/mol
Computed by RDKit
- logP
-
1.14
Computed by ALOGPS
- logS
-
-3.15
Computed by ALOGPS
- Heavy Atom Count
-
14
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
52.89 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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