1-Phenyl-4-methoxy-2-butene-1-one
Inhibitor information
- CovInDB Inhibitor
- CI000658
- Name
- 1-Phenyl-4-methoxy-2-butene-1-one
- Molecular Formula
- C11H12O2
- Molecular Weight
- 176.21 g/mol
- Structure
-
- IUPAC Name
- (E)-4-methoxy-1-phenyl-but-2-en-1-one
- InChI
- InChI=1S/C11H12O2/c1-13-9-5-8-11(12)10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+
- InChI Key
- INGIVWOHAHWXAJ-VMPITWQZSA-N
- Canonical SMILES
- COC/C=C/C(=O)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
176.21 g/mol
Computed by RDKit
- logP
-
1.92
Computed by ALOGPS
- logS
-
-2.94
Computed by ALOGPS
- Heavy Atom Count
-
13
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
-
4
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 |
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