1-nitro-3-[(E)-4-phenoxybut-1-enyl]benzene
Formula:C16H15NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-nitro-3-[(E)-4-phenoxybut-1-enyl]benzene is a drug-like molecule.
| MolName | 1-nitro-3-[(E)-4-phenoxybut-1-enyl]benzene |
| MolecularFormula | C16H15NO3 |
| Smiles | [O-][N+](c1cc(/C=C/CCOc2ccccc2)ccc1)=O |
| InChI | InChI=1S/C16H15NO3/c18-17(19)15-9-6-8-14(13-15)7-4-5-12-20-16-10-2-1-3-11-16/h1-4,6-11,13H,5,12H2 |
| InChIK | AVIXINKDRUAZEL-UHFFFAOYSA-N |
| TotalMolweight | 269.299 |
| Molweight | 269.299 |
| MonoisotopicMass | 269.105194 |
| CLogP | 3.3017 |
| CLogS | -4.204 |
| H Acceptors | 4 |
| TotalSurfaceArea | 220.71 |
| Relative PSA | 0.18314 |
| PolarSurfaceArea | 55.05 |
| Druglikeness | -8.485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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