4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoic acid
Formula:C17H9O6F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoic acid is a drug-like molecule.
| MolName | 4-[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoic acid |
| MolecularFormula | C17H9O6F3 |
| Smiles | OC(c(cc1)ccc1OC1=C(C(F)(F)F)Oc(cc(cc2)O)c2C1=O)=O |
| InChI | InChI=1S/C17H9F3O6/c18-17(19,20)15-14(25-10-4-1-8(2-5-10)16(23)24)13(22)11-6-3-9(21)7-12(11)26-15/h1-7,21H,(H,23,24) |
| InChIK | VYSPWKZQRJWNHF-UHFFFAOYSA-N |
| TotalMolweight | 366.246 |
| Molweight | 366.246 |
| MonoisotopicMass | 366.035124 |
| CLogP | 3.1475 |
| CLogS | -4.759 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 240.1 |
| Relative PSA | 0.30104 |
| PolarSurfaceArea | 93.06 |
| Druglikeness | -9.5128 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| 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 | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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