8-(azepan-1-ylmethyl)-3-(3-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Formula:C23H21NO3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
8-(azepan-1-ylmethyl)-3-(3-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is not a drug-like molecule.
| MolName | 8-(azepan-1-ylmethyl)-3-(3-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C23H21NO3ClF3 |
| Smiles | Oc(cc1)c(CN2CCCCCC2)c(OC(C(F)(F)F)=C2c3cccc(Cl)c3)c1C2=O |
| InChI | InChI=1S/C23H21ClF3NO3/c24-15-7-5-6-14(12-15)19-20(30)16-8-9-18(29)17(13-28-10-3-1-2-4-11-28)21(16)31-22(19)23(25,26)27/h5-9,12,29H,1-4,10-11,13H2 |
| InChIK | JVMBPWFYVSUKDT-UHFFFAOYSA-N |
| TotalMolweight | 451.871 |
| Molweight | 451.871 |
| MonoisotopicMass | 451.116205 |
| CLogP | 5.1759 |
| CLogS | -5.791 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 314.54 |
| Relative PSA | 0.12618 |
| PolarSurfaceArea | 49.77 |
| Druglikeness | -10.376 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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