Benzamidoacetonitrile
Inhibitor information
- CovInDB Inhibitor
- CI000068
- Name
- Benzamidoacetonitrile
- Molecular Formula
- C9H8N2O
- Molecular Weight
- 160.17 g/mol
- Structure
-
- IUPAC Name
- N-(cyanomethyl)benzamide
- InChI
- InChI=1S/C9H8N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,7H2,(H,11,12)
- InChI Key
- LPKZSPQPPSEVSX-UHFFFAOYSA-N
- Canonical SMILES
- N#CCNC(=O)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
160.17 g/mol
Computed by RDKit
- logP
-
0.62
Computed by ALOGPS
- logS
-
-2.08
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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