N-[(1S)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]furan-2-carboxamide
Formula:C14H10NO4Cl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
N-[(1S)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]furan-2-carboxamide is a drug-like molecule.
| MolName | N-[(1S)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]furan-2-carboxamide |
| MolecularFormula | C14H10NO4Cl3 |
| Smiles | O=Cc(cc1)ccc1O[C@@H](C(Cl)(Cl)Cl)NC(c1ccco1)=O |
| InChI | InChI=1S/C14H10Cl3NO4/c15-14(16,17)13(18-12(20)11-2-1-7-21-11)22-10-5-3-9(8-19)4-6-10/h1-8,13H,(H,18,20)/t13-/m0/s1 |
| InChIK | HFAAQWLADOYYOF-ZDUSSCGKSA-N |
| TotalMolweight | 362.595 |
| Molweight | 362.595 |
| MonoisotopicMass | 360.96754 |
| CLogP | 3.3089 |
| CLogS | -4.399 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 250.63 |
| Relative PSA | 0.24598 |
| PolarSurfaceArea | 68.54 |
| Druglikeness | -0.41385 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
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1 - N-[(1S)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]furan-2-carboxamide | 2 - N-[(1S)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]furan-2-carboxamide
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