8-(azepan-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Formula:C23H21NO4ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
8-(azepan-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is not a drug-like molecule.
| MolName | 8-(azepan-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C23H21NO4ClF3 |
| Smiles | Oc(cc1)c(CN2CCCCCC2)c(OC(C(F)(F)F)=C2Oc(cc3)ccc3Cl)c1C2=O |
| InChI | InChI=1S/C23H21ClF3NO4/c24-14-5-7-15(8-6-14)31-21-19(30)16-9-10-18(29)17(13-28-11-3-1-2-4-12-28)20(16)32-22(21)23(25,26)27/h5-10,29H,1-4,11-13H2 |
| InChIK | KQYVIPDAZZUWIM-UHFFFAOYSA-N |
| TotalMolweight | 467.87 |
| Molweight | 467.87 |
| MonoisotopicMass | 467.11112 |
| CLogP | 5.3663 |
| CLogS | -6.222 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 324.54 |
| Relative PSA | 0.15311 |
| PolarSurfaceArea | 59 |
| Druglikeness | -10.664 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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