[2-methoxy-4-[(E)-2-nitrovinyl]phenyl] acetate
Inhibitor information
- CovInDB Inhibitor
- CI006753
- Name
- [2-methoxy-4-[(E)-2-nitrovinyl]phenyl] acetate
- Molecular Formula
- C11H11NO5
- Molecular Weight
- 237.0637225 g/mol
- Structure
-
- IUPAC Name
- [2-methoxy-4-[(E)-2-nitrovinyl]phenyl] acetate
- InChI
- InChI=1S/C11H11NO5/c1-8(13)17-10-4-3-9(5-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3/b6-5+
- InChI Key
- OTVNMEHTSLGKMY-AATRIKPKSA-N
- Canonical SMILES
- COc1cc(/C=C/[N+](=O)[O-])ccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
237.0637225 g/mol
Computed by RDKit
- logP
-
1.359
Computed by ALOGPS
- logS
-
-2.337
Computed by ALOGPS
- Heavy Atom Count
-
17
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
-
4
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 |
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