7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C26H23NO3F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C26H23NO3F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCC2)c(OC(C(F)(F)F)=C2c3cccc4ccccc34)c1C2=O |
| InChI | InChI=1S/C26H22F3NO3/c27-26(28,29)25-22(18-10-6-8-16-7-2-3-9-17(16)18)23(32)19-11-12-21(31)20(24(19)33-25)15-30-13-4-1-5-14-30/h2-3,6-12,31H,1,4-5,13-15H2/p+1 |
| InChIK | FMJRWYYCSDBRCI-UHFFFAOYSA-O |
| TotalMolweight | 454.467 |
| Molweight | 454.467 |
| MonoisotopicMass | 454.163003 |
| CLogP | 3.3126 |
| CLogS | -6.391 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 334 |
| Relative PSA | 0.16087 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -12.297 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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