2-Bromo-4'-nitroacetophenone
Inhibitor information
- CovInDB Inhibitor
- CI000047
- Name
- 2-Bromo-4'-nitroacetophenone
- Molecular Formula
- C8H6BrNO3
- Molecular Weight
- 244.04 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-(4-nitrophenyl)ethanone
- InChI
- InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
- InChI Key
- MBUPVGIGAMCMBT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CBr)c1ccc([N+](=O)[O-])cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
244.04 g/mol
Computed by RDKit
- logP
-
2.14
Computed by ALOGPS
- logS
-
-3.4
Computed by ALOGPS
- Heavy Atom Count
-
13
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
60.21 Å2
Computed by RDKit
3D Structure
Show Warhead
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.