1-(4-heptylphenyl)-2-methyl-prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002623
- Name
- 1-(4-heptylphenyl)-2-methyl-prop-2-en-1-one
- Molecular Formula
- C17H24O
- Molecular Weight
- 244.18 g/mol
- Structure
-
- IUPAC Name
- 1-(4-heptylphenyl)-2-methyl-prop-2-en-1-one
- InChI
- InChI=1S/C17H24O/c1-4-5-6-7-8-9-15-10-12-16(13-11-15)17(18)14(2)3/h10-13H,2,4-9H2,1,3H3
- InChI Key
- LFTHMBBMKKTEDY-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)C(=O)c1ccc(CCCCCCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
244.18 g/mol
Computed by RDKit
- logP
-
5.45
Computed by ALOGPS
- logS
-
-5.96
Computed by ALOGPS
- Heavy Atom Count
-
18
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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