(E)-3-(3-nitro-4-piperidin-1-ylphenyl)-1-phenylprop-2-en-1-one
Formula:C20H20N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-nitro-4-piperidin-1-ylphenyl)-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-nitro-4-piperidin-1-ylphenyl)-1-phenylprop-2-en-1-one |
| MolecularFormula | C20H20N2O3 |
| Smiles | [O-][N+](c(cc(/C=C/C(c1ccccc1)=O)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C20H20N2O3/c23-20(17-7-3-1-4-8-17)12-10-16-9-11-18(19(15-16)22(24)25)21-13-5-2-6-14-21/h1,3-4,7-12,15H,2,5-6,13-14H2 |
| InChIK | NMHMRDYYJLWLDY-UHFFFAOYSA-N |
| TotalMolweight | 336.39 |
| Molweight | 336.39 |
| MonoisotopicMass | 336.147393 |
| CLogP | 3.2152 |
| CLogS | -5.292 |
| H Acceptors | 5 |
| TotalSurfaceArea | 266.54 |
| Relative PSA | 0.17637 |
| PolarSurfaceArea | 66.13 |
| Druglikeness | -3.6866 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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