8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Formula:C23H22NO4ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C23H22NO4ClF3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(OC(C(F)(F)F)=C2Oc(cc3)ccc3Cl)c1C2=O |
| InChI | InChI=1S/C23H21ClF3NO4/c24-14-5-7-15(8-6-14)31-21-19(30)16-9-10-18(29)17(13-28-11-3-1-2-4-12-28)20(16)32-22(21)23(25,26)27/h5-10,29H,1-4,11-13H2/p+1 |
| InChIK | KQYVIPDAZZUWIM-UHFFFAOYSA-O |
| TotalMolweight | 468.878 |
| Molweight | 468.878 |
| MonoisotopicMass | 468.118945 |
| CLogP | 3.2566 |
| CLogS | -6.222 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 338.58 |
| Relative PSA | 0.18823 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -14.919 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one | 2 - 8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off