[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]boronic acid
Formula:C10H11O4B
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]boronic acid is a drug-like molecule.
| MolName | [3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]boronic acid |
| MolecularFormula | C10H11O4B |
| Smiles | COC(/C=C/c1cc(B(O)O)ccc1)=O |
| InChI | InChI=1S/C10H11BO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-7,13-14H,1H3 |
| InChIK | DZTWTEGVKAHSGN-UHFFFAOYSA-N |
| TotalMolweight | 206.004 |
| Molweight | 206.004 |
| MonoisotopicMass | 206.07504 |
| CLogP | 1.6252 |
| CLogS | 0.594 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 167.07 |
| Relative PSA | 0.29473 |
| PolarSurfaceArea | 66.76 |
| Druglikeness | -15.386 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| StereoCon |
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