7-hydroxy-3-naphthalen-2-yloxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C26H23NO4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
7-hydroxy-3-naphthalen-2-yloxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-naphthalen-2-yloxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C26H23NO4F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCC2)c(OC(C(F)(F)F)=C2Oc3cc4ccccc4cc3)c1C2=O |
| InChI | InChI=1S/C26H22F3NO4/c27-26(28,29)25-24(33-18-9-8-16-6-2-3-7-17(16)14-18)22(32)19-10-11-21(31)20(23(19)34-25)15-30-12-4-1-5-13-30/h2-3,6-11,14,31H,1,4-5,12-13,15H2/p+1 |
| InChIK | XIJMJOHGGFWGAJ-UHFFFAOYSA-O |
| TotalMolweight | 470.466 |
| Molweight | 470.466 |
| MonoisotopicMass | 470.157918 |
| CLogP | 3.503 |
| CLogS | -6.822 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 344 |
| Relative PSA | 0.18526 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -12.707 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 7-hydroxy-3-naphthalen-2-yloxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one | 2 - 7-hydroxy-3-naphthalen-2-yloxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off