(E)-1-(4-nitrophenyl)-3-thiophen-3-ylprop-2-en-1-one
Formula:C13H9NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-nitrophenyl)-3-thiophen-3-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-nitrophenyl)-3-thiophen-3-ylprop-2-en-1-one |
| MolecularFormula | C13H9NO3S |
| Smiles | [O-][N+](c(cc1)ccc1C(/C=C/c1cscc1)=O)=O |
| InChI | InChI=1S/C13H9NO3S/c15-13(6-1-10-7-8-18-9-10)11-2-4-12(5-3-11)14(16)17/h1-9H |
| InChIK | UTAVVQSQSNYIAQ-UHFFFAOYSA-N |
| TotalMolweight | 259.284 |
| Molweight | 259.284 |
| MonoisotopicMass | 259.030314 |
| CLogP | 2.1666 |
| CLogS | -4.2 |
| H Acceptors | 4 |
| TotalSurfaceArea | 196.88 |
| Relative PSA | 0.32416 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -4.3866 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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