(E)-1-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
Formula:C19H13NO4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one |
| MolecularFormula | C19H13NO4 |
| Smiles | [O-][N+](c(cc1)ccc1C(/C=C/c1ccc(-c2ccccc2)o1)=O)=O |
| InChI | InChI=1S/C19H13NO4/c21-18(14-6-8-16(9-7-14)20(22)23)12-10-17-11-13-19(24-17)15-4-2-1-3-5-15/h1-13H |
| InChIK | WYMLAYZNAKHRHK-UHFFFAOYSA-N |
| TotalMolweight | 319.315 |
| Molweight | 319.315 |
| MonoisotopicMass | 319.084459 |
| CLogP | 3.3211 |
| CLogS | -5.76 |
| H Acceptors | 5 |
| TotalSurfaceArea | 250.39 |
| Relative PSA | 0.22992 |
| PolarSurfaceArea | 76.03 |
| Druglikeness | -3.3215 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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