(E)-1-(2-chloro-5-nitrophenyl)-3-piperidin-1-ylprop-2-en-1-one
Formula:C14H15N2O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(2-chloro-5-nitrophenyl)-3-piperidin-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(2-chloro-5-nitrophenyl)-3-piperidin-1-ylprop-2-en-1-one |
| MolecularFormula | C14H15N2O3Cl |
| Smiles | [O-][N+](c(cc1)cc(C(/C=C/N2CCCCC2)=O)c1Cl)=O |
| InChI | InChI=1S/C14H15ClN2O3/c15-13-5-4-11(17(19)20)10-12(13)14(18)6-9-16-7-2-1-3-8-16/h4-6,9-10H,1-3,7-8H2 |
| InChIK | YFJIVWNFTVXLMT-UHFFFAOYSA-N |
| TotalMolweight | 294.737 |
| Molweight | 294.737 |
| MonoisotopicMass | 294.07712 |
| CLogP | 1.8497 |
| CLogS | -4.069 |
| H Acceptors | 5 |
| TotalSurfaceArea | 222.2 |
| Relative PSA | 0.21157 |
| PolarSurfaceArea | 66.13 |
| Druglikeness | -3.7878 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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