2,4-dinitro-1-[(E)-2-nitroethenyl]benzene
Formula:C8H5N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-1-[(E)-2-nitroethenyl]benzene is a drug-like molecule.
| MolName | 2,4-dinitro-1-[(E)-2-nitroethenyl]benzene |
| MolecularFormula | C8H5N3O6 |
| Smiles | [O-][N+](/C=C/c(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C8H5N3O6/c12-9(13)4-3-6-1-2-7(10(14)15)5-8(6)11(16)17/h1-5H |
| InChIK | HGESYNNHMWASIC-UHFFFAOYSA-N |
| TotalMolweight | 239.143 |
| Molweight | 239.143 |
| MonoisotopicMass | 239.017837 |
| CLogP | -1.0734 |
| CLogS | -3.546 |
| H Acceptors | 9 |
| TotalSurfaceArea | 170.77 |
| Relative PSA | 0.5344 |
| PolarSurfaceArea | 137.46 |
| Druglikeness | -7.0942 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 3 |
| StereoCon |
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