1-nitro-3-[(E)-3-phenoxyprop-1-enyl]benzene
Formula:C15H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-nitro-3-[(E)-3-phenoxyprop-1-enyl]benzene is a drug-like molecule.
| MolName | 1-nitro-3-[(E)-3-phenoxyprop-1-enyl]benzene |
| MolecularFormula | C15H13NO3 |
| Smiles | [O-][N+](c1cc(/C=C/COc2ccccc2)ccc1)=O |
| InChI | InChI=1S/C15H13NO3/c17-16(18)14-8-4-6-13(12-14)7-5-11-19-15-9-2-1-3-10-15/h1-10,12H,11H2 |
| InChIK | GVCVNXUHAOHCLP-UHFFFAOYSA-N |
| TotalMolweight | 255.272 |
| Molweight | 255.272 |
| MonoisotopicMass | 255.089544 |
| CLogP | 2.8473 |
| CLogS | -3.934 |
| H Acceptors | 4 |
| TotalSurfaceArea | 206.95 |
| Relative PSA | 0.19531 |
| PolarSurfaceArea | 55.05 |
| Druglikeness | -7.0059 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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