(E)-3-[5-(3-nitrophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one
Formula:C18H18N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-(3-nitrophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[5-(3-nitrophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one |
| MolecularFormula | C18H18N2O4 |
| Smiles | [O-][N+](c1cc(-c2ccc(/C=C/C(N3CCCCC3)=O)o2)ccc1)=O |
| InChI | InChI=1S/C18H18N2O4/c21-18(19-11-2-1-3-12-19)10-8-16-7-9-17(24-16)14-5-4-6-15(13-14)20(22)23/h4-10,13H,1-3,11-12H2 |
| InChIK | DGAFVAKVFXOKOX-UHFFFAOYSA-N |
| TotalMolweight | 326.351 |
| Molweight | 326.351 |
| MonoisotopicMass | 326.126658 |
| CLogP | 2.8444 |
| CLogS | -4.505 |
| H Acceptors | 6 |
| TotalSurfaceArea | 256.23 |
| Relative PSA | 0.23854 |
| PolarSurfaceArea | 79.27 |
| Druglikeness | -3.6299 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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