[4-[(E)-2-nitroethenyl]phenyl]boronic acid
Formula:C8H8NO4B
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-nitroethenyl]phenyl]boronic acid is a drug-like molecule.
| MolName | [4-[(E)-2-nitroethenyl]phenyl]boronic acid |
| MolecularFormula | C8H8NO4B |
| Smiles | [O-][N+](/C=C/c1ccc(B(O)O)cc1)=O |
| InChI | InChI=1S/C8H8BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6,11-12H |
| InChIK | GMEGTAODWQPCOD-UHFFFAOYSA-N |
| TotalMolweight | 192.966 |
| Molweight | 192.966 |
| MonoisotopicMass | 193.054639 |
| CLogP | 0.4932 |
| CLogS | 0.095 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 150.73 |
| Relative PSA | 0.37564 |
| PolarSurfaceArea | 86.28 |
| Druglikeness | -18.044 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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