Pyrrolidine-1-carbonitrile
Inhibitor information
- CovInDB Inhibitor
- CI000056
- Name
- Pyrrolidine-1-carbonitrile
- Molecular Formula
- C5H8N2
- Molecular Weight
- 96.13 g/mol
- Structure
-
- IUPAC Name
- pyrrolidine-1-carbonitrile
- InChI
- InChI=1S/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2
- InChI Key
- QJRYYOWARFCJQZ-UHFFFAOYSA-N
- Canonical SMILES
- N#CN1CCCC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
96.13 g/mol
Computed by RDKit
- logP
-
0.54
Computed by ALOGPS
- logS
-
-0.32
Computed by ALOGPS
- Heavy Atom Count
-
7
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
27.03 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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.