4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
Formula:C16H9NO3ClF3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one is a drug-like molecule.
| MolName | 4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one |
| MolecularFormula | C16H9NO3ClF3S |
| Smiles | Oc(cc1)cc(O2)c1C(CSc(ncc(C(F)(F)F)c1)c1Cl)=CC2=O |
| InChI | InChI=1S/C16H9ClF3NO3S/c17-12-4-9(16(18,19)20)6-21-15(12)25-7-8-3-14(23)24-13-5-10(22)1-2-11(8)13/h1-6,22H,7H2 |
| InChIK | WGQODJHDVVAAFQ-UHFFFAOYSA-N |
| TotalMolweight | 387.764 |
| Molweight | 387.764 |
| MonoisotopicMass | 386.994375 |
| CLogP | 3.4373 |
| CLogS | -3.997 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 253.22 |
| Relative PSA | 0.25511 |
| PolarSurfaceArea | 84.72 |
| Druglikeness | -8.9455 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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