(E)-9-nitrooctadec-9-enoic acid
Inhibitor information
- CovInDB Inhibitor
- CI005719
- Name
- (E)-9-nitrooctadec-9-enoic acid
- Molecular Formula
- C18H33NO4
- Molecular Weight
- 327.2409585 g/mol
- Structure
-
- IUPAC Name
- (E)-9-nitrooctadec-9-enoic acid
- InChI
- InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
- InChI Key
- CQOAKBVRRVHWKV-SAPNQHFASA-N
- Canonical SMILES
- CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
327.2409585 g/mol
Computed by RDKit
- logP
-
5.961
Computed by ALOGPS
- logS
-
-4.716
Computed by ALOGPS
- Heavy Atom Count
-
23
Computed by RDKit
- Ring Count
-
0
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
16
Computed by RDKit
- Topological Polar Surface Area
-
80.44 Å2
Computed by RDKit
3D Structure
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.