5-[(E)-2-nitrovinyl]-1,3-benzodioxole
Inhibitor information
- CovInDB Inhibitor
- CI006746
- Name
- 5-[(E)-2-nitrovinyl]-1,3-benzodioxole
- Molecular Formula
- C9H7NO4
- Molecular Weight
- 193.0375077 g/mol
- Structure
-
- IUPAC Name
- 5-[(E)-2-nitrovinyl]-1,3-benzodioxole
- InChI
- InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-3+
- InChI Key
- KFLWBZPSJQPRDD-ONEGZZNKSA-N
- Canonical SMILES
- O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
193.0375077 g/mol
Computed by RDKit
- logP
-
1.596
Computed by ALOGPS
- logS
-
-2.445
Computed by ALOGPS
- Heavy Atom Count
-
14
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
61.6 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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