(2S)-1-Benzoylpyrrolidine-2-carbonitrile
Inhibitor information
- CovInDB Inhibitor
- CI001052
- Name
- (2S)-1-Benzoylpyrrolidine-2-carbonitrile
- Molecular Formula
- C12H12N2O
- Molecular Weight
- 200.24 g/mol
- Structure
-
- IUPAC Name
- (2S)-1-benzoylpyrrolidine-2-carbonitrile
- InChI
- InChI=1S/C12H12N2O/c13-9-11-7-4-8-14(11)12(15)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2/t11-/m0/s1
- InChI Key
- TZJYTZICOAVBNI-NSHDSACASA-N
- Canonical SMILES
- N#C[C@@H]1CCCN1C(=O)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
200.24 g/mol
Computed by RDKit
- logP
-
1.3
Computed by ALOGPS
- logS
-
-1.75
Computed by ALOGPS
- Heavy Atom Count
-
15
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
44.1 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.