N-Benzyl-2-cyanoacetamide
Inhibitor information
- CovInDB Inhibitor
- CI000132
- Name
- N-Benzyl-2-cyanoacetamide
- Molecular Formula
- C10H10N2O
- Molecular Weight
- 174.2 g/mol
- Structure
-
- IUPAC Name
- N-benzyl-2-cyano-acetamide
- InChI
- InChI=1S/C10H10N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H,12,13)
- InChI Key
- JQVMRGYDSQFFJC-UHFFFAOYSA-N
- Canonical SMILES
- N#CCC(=O)NCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
174.2 g/mol
Computed by RDKit
- logP
-
0.86
Computed by ALOGPS
- logS
-
-2.63
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
-
3
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 |
|---|