7-hydroxy-3-phenyl-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C22H21NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
7-hydroxy-3-phenyl-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-phenyl-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C22H21NO3F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCC2)c(OC(C(F)(F)F)=C2c3ccccc3)c1C2=O |
| InChI | InChI=1S/C22H20F3NO3/c23-22(24,25)21-18(14-7-3-1-4-8-14)19(28)15-9-10-17(27)16(20(15)29-21)13-26-11-5-2-6-12-26/h1,3-4,7-10,27H,2,5-6,11-13H2/p+1 |
| InChIK | SPNKBIKMBXQPTK-UHFFFAOYSA-O |
| TotalMolweight | 404.407 |
| Molweight | 404.407 |
| MonoisotopicMass | 404.147353 |
| CLogP | 2.1182 |
| CLogS | -4.785 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 299.4 |
| Relative PSA | 0.17946 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -12.297 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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