5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-1,3-benzodioxole
Formula:C15H10N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-1,3-benzodioxole is a drug-like molecule.
| MolName | 5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-1,3-benzodioxole |
| MolecularFormula | C15H10N2O6 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(/C=C/c(cc2)cc3c2OCO3)cc1)=O |
| InChI | InChI=1S/C15H10N2O6/c18-16(19)12-5-4-11(13(8-12)17(20)21)3-1-10-2-6-14-15(7-10)23-9-22-14/h1-8H,9H2 |
| InChIK | JZKCYSOYDHMFHQ-UHFFFAOYSA-N |
| TotalMolweight | 314.252 |
| Molweight | 314.252 |
| MonoisotopicMass | 314.053888 |
| CLogP | 2.1348 |
| CLogS | -5.383 |
| H Acceptors | 8 |
| TotalSurfaceArea | 227.12 |
| Relative PSA | 0.35594 |
| PolarSurfaceArea | 110.1 |
| Druglikeness | -6.8255 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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