ethyl 2-[2-chloro-5-[(E)-2-nitrovinyl]phenoxy]-2-methyl-propanoate
Inhibitor information
- CovInDB Inhibitor
- CI005729
- Name
- ethyl 2-[2-chloro-5-[(E)-2-nitrovinyl]phenoxy]-2-methyl-propanoate
- Molecular Formula
- C14H16ClNO5
- Molecular Weight
- 313.0717003 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[2-chloro-5-[(E)-2-nitrovinyl]phenoxy]-2-methyl-propanoate
- InChI
- InChI=1S/C14H16ClNO5/c1-4-20-13(17)14(2,3)21-12-9-10(5-6-11(12)15)7-8-16(18)19/h5-9H,4H2,1-3H3/b8-7+
- InChI Key
- WXWSOJAKGSNYGN-BQYQJAHWSA-N
- Canonical SMILES
- CCOC(=O)C(C)(C)Oc1cc(/C=C/[N+](=O)[O-])ccc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
313.0717003 g/mol
Computed by RDKit
- logP
-
3.086
Computed by ALOGPS
- logS
-
-3.603
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.