[2-[(E)-2-cyanoethenyl]phenyl]boronic acid
Formula:C9H8NO2B
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(E)-2-cyanoethenyl]phenyl]boronic acid is a drug-like molecule.
| MolName | [2-[(E)-2-cyanoethenyl]phenyl]boronic acid |
| MolecularFormula | C9H8NO2B |
| Smiles | N#C/C=C/c1c(B(O)O)cccc1 |
| InChI | InChI=1S/C9H8BNO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6,12-13H |
| InChIK | IBOPZLYQFBLSRH-UHFFFAOYSA-N |
| TotalMolweight | 172.979 |
| Molweight | 172.979 |
| MonoisotopicMass | 173.064809 |
| CLogP | 1.7192 |
| CLogS | 0.049 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 148.77 |
| Relative PSA | 0.26726 |
| PolarSurfaceArea | 64.25 |
| Druglikeness | -16.684 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| StereoCon |
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