3-(3-Oxo-1-butenyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI000415
- Name
- 3-(3-Oxo-1-butenyl)benzamide
- Molecular Formula
- C11H11NO2
- Molecular Weight
- 189.21 g/mol
- Structure
-
- IUPAC Name
- 3-[(E)-3-oxobut-1-enyl]benzamide
- InChI
- InChI=1S/C11H11NO2/c1-8(13)5-6-9-3-2-4-10(7-9)11(12)14/h2-7H,1H3,(H2,12,14)/b6-5+
- InChI Key
- GRZPDEHKAOPZCQ-AATRIKPKSA-N
- Canonical SMILES
- CC(=O)/C=C/c1cccc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
189.21 g/mol
Computed by RDKit
- logP
-
1.06
Computed by ALOGPS
- logS
-
-2.94
Computed by ALOGPS
- Heavy Atom Count
-
14
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
-
60.16 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.