[(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate
Formula:C21H13N2O3F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-(2-phenylethynyl)furan-2-carboxylate |
| MolecularFormula | C21H13N2O3F3 |
| Smiles | N/C(/c1cccc(C(F)(F)F)c1)=N/OC(c1ccc(C#Cc2ccccc2)o1)=O |
| InChI | InChI=1S/C21H13F3N2O3/c22-21(23,24)16-8-4-7-15(13-16)19(25)26-29-20(27)18-12-11-17(28-18)10-9-14-5-2-1-3-6-14/h1-8,11-13H,(H2,25,26) |
| InChIK | IIXOKOKZNIEKHN-UHFFFAOYSA-N |
| TotalMolweight | 398.339 |
| Molweight | 398.339 |
| MonoisotopicMass | 398.087827 |
| CLogP | 5.3471 |
| CLogS | -5.056 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 300.97 |
| Relative PSA | 0.21241 |
| PolarSurfaceArea | 77.82 |
| Druglikeness | -11.706 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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