[3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid
Inhibitor information
- CovInDB Inhibitor
- CI003844
- Name
- [3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid
- Molecular Formula
- C14H12BClO4
- Molecular Weight
- 290.05 g/mol
- Structure
-
- IUPAC Name
- [3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]phenyl]boronicacid
- InChI
- InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
- InChI Key
- KRQCUYXETWACBK-OWOJBTEDSA-N
- Canonical SMILES
- OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
290.05 g/mol
Computed by RDKit
- logP
-
3
Computed by ALOGPS
- logS
-
-4.27
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
80.92 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.