3-(2,4-dichlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C22H19NO3Cl2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-(2,4-dichlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(2,4-dichlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C22H19NO3Cl2F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCC2)c(OC(C(F)(F)F)=C2c(ccc(Cl)c3)c3Cl)c1C2=O |
| InChI | InChI=1S/C22H18Cl2F3NO3/c23-12-4-5-13(16(24)10-12)18-19(30)14-6-7-17(29)15(11-28-8-2-1-3-9-28)20(14)31-21(18)22(25,26)27/h4-7,10,29H,1-3,8-9,11H2/p+1 |
| InChIK | KTUOVBCXFRCBPU-UHFFFAOYSA-O |
| TotalMolweight | 473.297 |
| Molweight | 473.297 |
| MonoisotopicMass | 472.069407 |
| CLogP | 3.3302 |
| CLogS | -6.257 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 330.24 |
| Relative PSA | 0.1627 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -12.188 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-(2,4-dichlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one | 2 - 3-(2,4-dichlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
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