3-phenyl-1-(p-tolyl)prop-2-yn-1-one
Inhibitor information
- CovInDB Inhibitor
- CI006745
- Name
- 3-phenyl-1-(p-tolyl)prop-2-yn-1-one
- Molecular Formula
- C16H12O
- Molecular Weight
- 220.088815 g/mol
- Structure
-
- IUPAC Name
- 3-phenyl-1-(p-tolyl)prop-2-yn-1-one
- InChI
- InChI=1S/C16H12O/c1-13-7-10-15(11-8-13)16(17)12-9-14-5-3-2-4-6-14/h2-8,10-11H,1H3
- InChI Key
- HZTQMHOPSAEKFO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C(=O)C#Cc2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
220.088815 g/mol
Computed by RDKit
- logP
-
4.147
Computed by ALOGPS
- logS
-
-5.207
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
1
Computed by RDKit
- Topological Polar Surface Area
-
17.07 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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