(E)-3-(3-chlorophenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
Formula:C13H8NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-chlorophenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(3-chlorophenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one |
| MolecularFormula | C13H8NO4Cl |
| Smiles | [O-][N+](c1ccc(C(/C=C/c2cccc(Cl)c2)=O)o1)=O |
| InChI | InChI=1S/C13H8ClNO4/c14-10-3-1-2-9(8-10)4-5-11(16)12-6-7-13(19-12)15(17)18/h1-8H |
| InChIK | NBKADWBGVUKBCO-UHFFFAOYSA-N |
| TotalMolweight | 277.663 |
| Molweight | 277.663 |
| MonoisotopicMass | 277.014186 |
| CLogP | 2.5283 |
| CLogS | -5.243 |
| H Acceptors | 5 |
| TotalSurfaceArea | 206.05 |
| Relative PSA | 0.2794 |
| PolarSurfaceArea | 76.03 |
| Druglikeness | -1.9889 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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