2-bromo-1-(4-bromophenyl)ethanoneoxime
Inhibitor information
- CovInDB Inhibitor
- CI003050
- Name
- 2-bromo-1-(4-bromophenyl)ethanoneoxime
- Molecular Formula
- C8H7Br2NO
- Molecular Weight
- 290.89 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-(4-bromophenyl)ethanoneoxime
- InChI
- InChI=1S/C8H7Br2NO/c9-5-8(11-12)6-1-3-7(10)4-2-6/h1-4,12H,5H2/b11-8+
- InChI Key
- QIJXNIHFGWTHAQ-DHZHZOJOSA-N
- Canonical SMILES
- O/N=C(\CBr)c1ccc(Br)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
290.89 g/mol
Computed by RDKit
- logP
-
3.07
Computed by ALOGPS
- logS
-
-3.78
Computed by ALOGPS
- Heavy Atom Count
-
12
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
32.59 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 |
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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.