3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C22H19NO3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C22H19NO3ClF3 |
| Smiles | Oc(cc1)c(CN2CCCCC2)c(OC(C(F)(F)F)=C2c(cccc3)c3Cl)c1C2=O |
| InChI | InChI=1S/C22H19ClF3NO3/c23-16-7-3-2-6-13(16)18-19(29)14-8-9-17(28)15(12-27-10-4-1-5-11-27)20(14)30-21(18)22(24,25)26/h2-3,6-9,28H,1,4-5,10-12H2 |
| InChIK | PZCDEBPCTKJHHP-UHFFFAOYSA-N |
| TotalMolweight | 437.844 |
| Molweight | 437.844 |
| MonoisotopicMass | 437.100555 |
| CLogP | 4.8339 |
| CLogS | -5.521 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 300.78 |
| Relative PSA | 0.13196 |
| PolarSurfaceArea | 49.77 |
| Druglikeness | -7.3469 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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