(E)-3-(4-nitrophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
Formula:C20H20N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one |
| MolecularFormula | C20H20N2O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(c(cc2)ccc2N2CCCCC2)=O)cc1)=O |
| InChI | InChI=1S/C20H20N2O3/c23-20(13-6-16-4-9-19(10-5-16)22(24)25)17-7-11-18(12-8-17)21-14-2-1-3-15-21/h4-13H,1-3,14-15H2 |
| InChIK | GPPYSBQTHIVULO-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 | 0.68 |
| 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 | 6 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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