4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-6,7-dihydroxychromen-2-one
Formula:C17H11NO4ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-6,7-dihydroxychromen-2-one is a drug-like molecule.
| MolName | 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-6,7-dihydroxychromen-2-one |
| MolecularFormula | C17H11NO4ClF3 |
| Smiles | Oc(c(O)c1)cc(C(CNc(cc2)cc(C(F)(F)F)c2Cl)=C2)c1OC2=O |
| InChI | InChI=1S/C17H11ClF3NO4/c18-12-2-1-9(4-11(12)17(19,20)21)22-7-8-3-16(25)26-15-6-14(24)13(23)5-10(8)15/h1-6,22-24H,7H2 |
| InChIK | YCZUNCGJLXPVSO-UHFFFAOYSA-N |
| TotalMolweight | 385.724 |
| Molweight | 385.724 |
| MonoisotopicMass | 385.03287 |
| CLogP | 3.0742 |
| CLogS | -4.013 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 254.78 |
| Relative PSA | 0.23824 |
| PolarSurfaceArea | 78.79 |
| Druglikeness | -8.0631 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-6,7-dihydroxychromen-2-one | 2 - 4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-6,7-dihydroxychromen-2-one
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