(2-hexylphenyl)prop-2-enoate
Inhibitor information
- CovInDB Inhibitor
- CI002636
- Name
- (2-hexylphenyl)prop-2-enoate
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.15 g/mol
- Structure
-
- IUPAC Name
- (2-hexylphenyl)prop-2-enoate
- InChI
- InChI=1S/C15H20O2/c1-3-5-6-7-10-13-11-8-9-12-14(13)17-15(16)4-2/h4,8-9,11-12H,2-3,5-7,10H2,1H3
- InChI Key
- MADYBBZSBQFZRP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Oc1ccccc1CCCCCC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
232.15 g/mol
Computed by RDKit
- logP
-
4.88
Computed by ALOGPS
- logS
-
-5.43
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
26.3 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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.