(E)-3-(4-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one
Formula:C14H10N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-1-pyridin-3-ylprop-2-en-1-one |
| MolecularFormula | C14H10N2O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(c2cnccc2)=O)cc1)=O |
| InChI | InChI=1S/C14H10N2O3/c17-14(12-2-1-9-15-10-12)8-5-11-3-6-13(7-4-11)16(18)19/h1-10H |
| InChIK | DFXQMCHHZQLWHB-UHFFFAOYSA-N |
| TotalMolweight | 254.244 |
| Molweight | 254.244 |
| MonoisotopicMass | 254.069143 |
| CLogP | 1.3813 |
| CLogS | -3.505 |
| H Acceptors | 5 |
| TotalSurfaceArea | 199.7 |
| Relative PSA | 0.27256 |
| PolarSurfaceArea | 75.78 |
| Druglikeness | -4.86 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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