5-chloro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
Formula:C9H6NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-chloro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is a drug-like molecule.
| MolName | 5-chloro-6-[(E)-2-nitroethenyl]-1,3-benzodioxole |
| MolecularFormula | C9H6NO4Cl |
| Smiles | [O-][N+](/C=C/c(cc1OCOc1c1)c1Cl)=O |
| InChI | InChI=1S/C9H6ClNO4/c10-7-4-9-8(14-5-15-9)3-6(7)1-2-11(12)13/h1-4H,5H2 |
| InChIK | LGPGWNSINLOLBN-UHFFFAOYSA-N |
| TotalMolweight | 227.603 |
| Molweight | 227.603 |
| MonoisotopicMass | 226.998536 |
| CLogP | 1.4872 |
| CLogS | -4.073 |
| H Acceptors | 5 |
| TotalSurfaceArea | 159.11 |
| Relative PSA | 0.31689 |
| PolarSurfaceArea | 64.28 |
| Druglikeness | -6.7802 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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