1,3,5-trinitro-2-[(E)-2-phenylethenyl]benzene
Formula:C14H9N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1,3,5-trinitro-2-[(E)-2-phenylethenyl]benzene is a drug-like molecule.
| MolName | 1,3,5-trinitro-2-[(E)-2-phenylethenyl]benzene |
| MolecularFormula | C14H9N3O6 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(/C=C/c2ccccc2)c([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H9N3O6/c18-15(19)11-8-13(16(20)21)12(14(9-11)17(22)23)7-6-10-4-2-1-3-5-10/h1-9H |
| InChIK | JHMMNVQXKFUCCZ-UHFFFAOYSA-N |
| TotalMolweight | 315.24 |
| Molweight | 315.24 |
| MonoisotopicMass | 315.049137 |
| CLogP | 1.1018 |
| CLogS | -5.132 |
| H Acceptors | 9 |
| TotalSurfaceArea | 230.53 |
| Relative PSA | 0.39587 |
| PolarSurfaceArea | 137.46 |
| Druglikeness | -6.9544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 3 |
| StereoCon |
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