ethyl 2-methyl-2-[2-methyl-4-[(E)-2-nitrovinyl]phenoxy]propanoate
Inhibitor information
- CovInDB Inhibitor
- CI005721
- Name
- ethyl 2-methyl-2-[2-methyl-4-[(E)-2-nitrovinyl]phenoxy]propanoate
- Molecular Formula
- C15H19NO5
- Molecular Weight
- 293.1263227 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-methyl-2-[2-methyl-4-[(E)-2-nitrovinyl]phenoxy]propanoate
- InChI
- InChI=1S/C15H19NO5/c1-5-20-14(17)15(3,4)21-13-7-6-12(10-11(13)2)8-9-16(18)19/h6-10H,5H2,1-4H3/b9-8+
- InChI Key
- HGMXJPKOOUDUME-CMDGGOBGSA-N
- Canonical SMILES
- CCOC(=O)C(C)(C)Oc1ccc(/C=C/[N+](=O)[O-])cc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
293.1263227 g/mol
Computed by RDKit
- logP
-
3.072
Computed by ALOGPS
- logS
-
-3.567
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
78.67 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.
Similar Natural compounds
No similar natural compounds found for this inhibitor.