1-(4-heptylphenyl)prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002631
- Name
- 1-(4-heptylphenyl)prop-2-en-1-one
- Molecular Formula
- C16H22O
- Molecular Weight
- 230.17 g/mol
- Structure
-
- IUPAC Name
- 1-(4-heptylphenyl)prop-2-en-1-one
- InChI
- InChI=1S/C16H22O/c1-3-5-6-7-8-9-14-10-12-15(13-11-14)16(17)4-2/h4,10-13H,2-3,5-9H2,1H3
- InChI Key
- WZQJNZZJSOSTIH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)c1ccc(CCCCCCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
230.17 g/mol
Computed by RDKit
- logP
-
5.3
Computed by ALOGPS
- logS
-
-6.06
Computed by ALOGPS
- Heavy Atom Count
-
17
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
-
8
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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