4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
Formula:C12H13O2Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane is a drug-like molecule.
| MolName | 4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane |
| MolecularFormula | C12H13O2Cl |
| Smiles | ClCC1OC(/C=C/c2ccccc2)OC1 |
| InChI | InChI=1S/C12H13ClO2/c13-8-11-9-14-12(15-11)7-6-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2/b7-6+ |
| InChIK | LTJFSXKYSVJBLM-VOTSOKGWSA-N |
| TotalMolweight | 224.686 |
| Molweight | 224.686 |
| MonoisotopicMass | 224.060407 |
| CLogP | 2.5353 |
| CLogS | -3.012 |
| H Acceptors | 2 |
| TotalSurfaceArea | 174.2 |
| Relative PSA | 0.11481 |
| PolarSurfaceArea | 18.46 |
| Druglikeness | -1.996 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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1 - 4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane | 2 - 4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
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