N-(4-Nitrophenyl)acrylamide
Inhibitor information
- CovInDB Inhibitor
- CI000065
- Name
- N-(4-Nitrophenyl)acrylamide
- Molecular Formula
- C9H8N2O3
- Molecular Weight
- 192.17 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H8N2O3/c1-2-9(12)10-7-3-5-8(6-4-7)11(13)14/h2-6H,1H2,(H,10,12)
- InChI Key
- DFKKBOJXPCXEGX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc([N+](=O)[O-])cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
192.17 g/mol
Computed by RDKit
- logP
-
1.98
Computed by ALOGPS
- logS
-
-2.66
Computed by ALOGPS
- Heavy Atom Count
-
14
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
72.24 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.