6,7-dihydroxy-4-[[3-(trifluoromethyl)anilino]methyl]chromen-2-one
Formula:C17H12NO4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6,7-dihydroxy-4-[[3-(trifluoromethyl)anilino]methyl]chromen-2-one is a drug-like molecule.
| MolName | 6,7-dihydroxy-4-[[3-(trifluoromethyl)anilino]methyl]chromen-2-one |
| MolecularFormula | C17H12NO4F3 |
| Smiles | Oc(c(O)c1)cc(C(CNc2cccc(C(F)(F)F)c2)=C2)c1OC2=O |
| InChI | InChI=1S/C17H12F3NO4/c18-17(19,20)10-2-1-3-11(5-10)21-8-9-4-16(24)25-15-7-14(23)13(22)6-12(9)15/h1-7,21-23H,8H2 |
| InChIK | LOXNAOONVWGXLG-UHFFFAOYSA-N |
| TotalMolweight | 351.279 |
| Molweight | 351.279 |
| MonoisotopicMass | 351.071843 |
| CLogP | 2.4682 |
| CLogS | -3.277 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 239.36 |
| Relative PSA | 0.25359 |
| PolarSurfaceArea | 78.79 |
| Druglikeness | -8.1473 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 6,7-dihydroxy-4-[[3-(trifluoromethyl)anilino]methyl]chromen-2-one | 2 - 6,7-dihydroxy-4-[[3-(trifluoromethyl)anilino]methyl]chromen-2-one
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