1-(4-hexylphenyl)prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002620
- Name
- 1-(4-hexylphenyl)prop-2-en-1-one
- Molecular Formula
- C15H20O
- Molecular Weight
- 216.15 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hexylphenyl)prop-2-en-1-one
- InChI
- InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
- InChI Key
- IINHTEWASPUCMH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)c1ccc(CCCCCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
216.15 g/mol
Computed by RDKit
- logP
-
4.82
Computed by ALOGPS
- logS
-
-5.66
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
17.07 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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