(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid
Formula:C10H6O4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoic acid |
| MolecularFormula | C10H6O4F2 |
| Smiles | OC(/C=C/c(cc1)cc(O2)c1OC2(F)F)=O |
| InChI | InChI=1S/C10H6F2O4/c11-10(12)15-7-3-1-6(2-4-9(13)14)5-8(7)16-10/h1-5H,(H,13,14) |
| InChIK | KODLBMVQFGJDOK-UHFFFAOYSA-N |
| TotalMolweight | 228.15 |
| Molweight | 228.15 |
| MonoisotopicMass | 228.023416 |
| CLogP | 3.2477 |
| CLogS | -2.811 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 153.47 |
| Relative PSA | 0.30065 |
| PolarSurfaceArea | 55.76 |
| Druglikeness | -3.7403 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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