1-nitro-3-[(E)-2-nitrovinyl]benzene
Inhibitor information
- CovInDB Inhibitor
- CI006757
- Name
- 1-nitro-3-[(E)-2-nitrovinyl]benzene
- Molecular Formula
- C8H6N2O4
- Molecular Weight
- 194.0327567 g/mol
- Structure
-
- IUPAC Name
- 1-nitro-3-[(E)-2-nitrovinyl]benzene
- InChI
- InChI=1S/C8H6N2O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H/b5-4+
- InChI Key
- YOEGXQQUPVDQEE-SNAWJCMRSA-N
- Canonical SMILES
- O=[N+]([O-])/C=C/c1cccc([N+](=O)[O-])c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
194.0327567 g/mol
Computed by RDKit
- logP
-
1.661
Computed by ALOGPS
- logS
-
-2.542
Computed by ALOGPS
- Heavy Atom Count
-
14
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
86.28 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.