[2-[(E)-2-(2-boronophenyl)ethenyl]phenyl]boronic acid
Formula:C14H14O4B2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(E)-2-(2-boronophenyl)ethenyl]phenyl]boronic acid is a drug-like molecule.
| MolName | [2-[(E)-2-(2-boronophenyl)ethenyl]phenyl]boronic acid |
| MolecularFormula | C14H14O4B2 |
| Smiles | OB(c1c(/C=C/c2c(B(O)O)cccc2)cccc1)O |
| InChI | InChI=1S/C14H14B2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-10,17-20H |
| InChIK | SIMRIQSKDZMOBD-UHFFFAOYSA-N |
| TotalMolweight | 267.883 |
| Molweight | 267.883 |
| MonoisotopicMass | 268.10782 |
| CLogP | 3.3134 |
| CLogS | 1.69 |
| H Acceptors | 4 |
| H Donors | 4 |
| TotalSurfaceArea | 214.12 |
| Relative PSA | 0.24472 |
| PolarSurfaceArea | 80.92 |
| Druglikeness | -12.691 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 11 |
| StereoCon |
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