1-chloro-2-[(E)-3-(4-nitrophenoxy)prop-1-enyl]benzene
Formula:C15H12NO3Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
1-chloro-2-[(E)-3-(4-nitrophenoxy)prop-1-enyl]benzene is a drug-like molecule.
| MolName | 1-chloro-2-[(E)-3-(4-nitrophenoxy)prop-1-enyl]benzene |
| MolecularFormula | C15H12NO3Cl |
| Smiles | [O-][N+](c(cc1)ccc1OC/C=C/c(cccc1)c1Cl)=O |
| InChI | InChI=1S/C15H12ClNO3/c16-15-6-2-1-4-12(15)5-3-11-20-14-9-7-13(8-10-14)17(18)19/h1-10H,11H2 |
| InChIK | VDTPSQKIPFHAGL-UHFFFAOYSA-N |
| TotalMolweight | 289.717 |
| Molweight | 289.717 |
| MonoisotopicMass | 289.050571 |
| CLogP | 3.4533 |
| CLogS | -4.67 |
| H Acceptors | 4 |
| TotalSurfaceArea | 222.37 |
| Relative PSA | 0.18177 |
| PolarSurfaceArea | 55.05 |
| Druglikeness | -6.8348 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| 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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