2-Cyano-N-phenylacetamide
Inhibitor information
- CovInDB Inhibitor
- CI000052
- Name
- 2-Cyano-N-phenylacetamide
- Molecular Formula
- C9H8N2O
- Molecular Weight
- 160.17 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-phenyl-acetamide
- InChI
- InChI=1S/C9H8N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)
- InChI Key
- XCTQPMCULSZKLT-UHFFFAOYSA-N
- Canonical SMILES
- N#CCC(=O)Nc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
160.17 g/mol
Computed by RDKit
- logP
-
1.21
Computed by ALOGPS
- logS
-
-2.1
Computed by ALOGPS
- Heavy Atom Count
-
12
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
-
2
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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