(E)-3-(4-chloro-3-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
Formula:C13H8NO4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chloro-3-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one |
| MolecularFormula | C13H8NO4Cl |
| Smiles | [O-][N+](c(cc(/C=C/C(c1ccco1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C13H8ClNO4/c14-10-5-3-9(8-11(10)15(17)18)4-6-12(16)13-2-1-7-19-13/h1-8H |
| InChIK | ASSGQEPGOYLKRK-UHFFFAOYSA-N |
| TotalMolweight | 277.663 |
| Molweight | 277.663 |
| MonoisotopicMass | 277.014186 |
| CLogP | 2.1769 |
| CLogS | -4.718 |
| H Acceptors | 5 |
| TotalSurfaceArea | 206.05 |
| Relative PSA | 0.2794 |
| PolarSurfaceArea | 76.03 |
| Druglikeness | -4.2578 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57895 |
| 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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