(E)-3-(2-boronophenyl)-2-cyanoprop-2-enoic acid
Formula:C10H8NO4B
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-boronophenyl)-2-cyanoprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(2-boronophenyl)-2-cyanoprop-2-enoic acid |
| MolecularFormula | C10H8NO4B |
| Smiles | N#C/C(/C(O)=O)=C\c1c(B(O)O)cccc1 |
| InChI | InChI=1S/C10H8BNO4/c12-6-8(10(13)14)5-7-3-1-2-4-9(7)11(15)16/h1-5,15-16H,(H,13,14) |
| InChIK | HPQQIHVORKCBLW-UHFFFAOYSA-N |
| TotalMolweight | 216.988 |
| Molweight | 216.988 |
| MonoisotopicMass | 217.054639 |
| CLogP | 1.0493 |
| CLogS | 0.45 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 171.08 |
| Relative PSA | 0.3852 |
| PolarSurfaceArea | 101.55 |
| Druglikeness | -14.878 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; unwanted atom |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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