(E)-3-(3-boronophenyl)prop-2-enoic acid
Formula:C9H9O4B
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-boronophenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(3-boronophenyl)prop-2-enoic acid |
| MolecularFormula | C9H9O4B |
| Smiles | OB(c1cccc(/C=C/C(O)=O)c1)O |
| InChI | InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12) |
| InChIK | QCHIEOGZUMAQKI-UHFFFAOYSA-N |
| TotalMolweight | 191.977 |
| Molweight | 191.977 |
| MonoisotopicMass | 192.05939 |
| CLogP | 1.1973 |
| CLogS | 0.722 |
| H Acceptors | 4 |
| H Donors | 3 |
| TotalSurfaceArea | 151.16 |
| Relative PSA | 0.34626 |
| PolarSurfaceArea | 77.76 |
| Druglikeness | -10.783 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | unwanted atom |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 4 |
| 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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