[(E)-3,3-dimethylbut-1-enyl]boronic acid
Formula:C6H13O2B
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-3,3-dimethylbut-1-enyl]boronic acid is a drug-like molecule.
| MolName | [(E)-3,3-dimethylbut-1-enyl]boronic acid |
| MolecularFormula | C6H13O2B |
| Smiles | CC(C)(C)/C=C/B(O)O |
| InChI | InChI=1S/C6H13BO2/c1-6(2,3)4-5-7(8)9/h4-5,8-9H,1-3H3 |
| InChIK | CTIWKIMYFQSVBZ-UHFFFAOYSA-N |
| TotalMolweight | 127.978 |
| Molweight | 127.978 |
| MonoisotopicMass | 128.10086 |
| CLogP | 2.0554 |
| CLogS | 1.02 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 114.49 |
| Relative PSA | 0.22884 |
| PolarSurfaceArea | 40.46 |
| Druglikeness | -15.503 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 9 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 2 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| StereoCon |
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