3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C22H20NO4BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C22H20NO4BrF3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCC2)c(OC(C(F)(F)F)=C2Oc(cccc3)c3Br)c1C2=O |
| InChI | InChI=1S/C22H19BrF3NO4/c23-15-6-2-3-7-17(15)30-20-18(29)13-8-9-16(28)14(12-27-10-4-1-5-11-27)19(13)31-21(20)22(24,25)26/h2-3,6-9,28H,1,4-5,10-12H2/p+1 |
| InChIK | WDGKNWLJICASHK-UHFFFAOYSA-O |
| TotalMolweight | 499.302 |
| Molweight | 499.302 |
| MonoisotopicMass | 498.052779 |
| CLogP | 3.0338 |
| CLogS | -6.05 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 328.03 |
| Relative PSA | 0.19428 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -14.497 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one | 2 - 3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
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