2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane
Formula:C12H12NO4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane is a drug-like molecule.
| MolName | 2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane |
| MolecularFormula | C12H12NO4Cl |
| Smiles | [O-][N+](c1ccc(/C=C/C2(CCl)OCCO2)cc1)=O |
| InChI | InChI=1S/C12H12ClNO4/c13-9-12(17-7-8-18-12)6-5-10-1-3-11(4-2-10)14(15)16/h1-6H,7-9H2 |
| InChIK | HOUUSEDRFDXIKN-UHFFFAOYSA-N |
| TotalMolweight | 269.683 |
| Molweight | 269.683 |
| MonoisotopicMass | 269.045486 |
| CLogP | 1.5533 |
| CLogS | -3.341 |
| H Acceptors | 5 |
| TotalSurfaceArea | 197.04 |
| Relative PSA | 0.25589 |
| PolarSurfaceArea | 64.28 |
| Druglikeness | -13.359 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane | 2 - 2-(chloromethyl)-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-dioxolane
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