2-Cyano-N-(4-methylphenyl)acetamide
Inhibitor information
- CovInDB Inhibitor
- CI000134
- Name
- 2-Cyano-N-(4-methylphenyl)acetamide
- Molecular Formula
- C10H10N2O
- Molecular Weight
- 174.2 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(p-tolyl)acetamide
- InChI
- InChI=1S/C10H10N2O/c1-8-2-4-9(5-3-8)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
- InChI Key
- QJUSLYUHZWAKLF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(NC(=O)CC#N)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
174.2 g/mol
Computed by RDKit
- logP
-
1.5
Computed by ALOGPS
- logS
-
-2.83
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
-
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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