4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline
Formula:C12H14NO2Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline is a drug-like molecule.
| MolName | 4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline |
| MolecularFormula | C12H14NO2Cl |
| Smiles | Nc1ccc(/C=C/C2(CCl)OCCO2)cc1 |
| InChI | InChI=1S/C12H14ClNO2/c13-9-12(15-7-8-16-12)6-5-10-1-3-11(14)4-2-10/h1-6H,7-9,14H2 |
| InChIK | JNIBNNJWQQUVFI-UHFFFAOYSA-N |
| TotalMolweight | 239.701 |
| Molweight | 239.701 |
| MonoisotopicMass | 239.071306 |
| CLogP | 1.7976 |
| CLogS | -2.957 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 181.89 |
| Relative PSA | 0.19391 |
| PolarSurfaceArea | 44.48 |
| Druglikeness | -8.1049 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline | 2 - 4-[(E)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]ethenyl]aniline
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