8-(azepan-1-ium-1-ylmethyl)-3-(2,4-dichlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Formula:C23H21NO3Cl2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
8-(azepan-1-ium-1-ylmethyl)-3-(2,4-dichlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-3-(2,4-dichlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C23H21NO3Cl2F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(OC(C(F)(F)F)=C2c(ccc(Cl)c3)c3Cl)c1C2=O |
| InChI | InChI=1S/C23H20Cl2F3NO3/c24-13-5-6-14(17(25)11-13)19-20(31)15-7-8-18(30)16(12-29-9-3-1-2-4-10-29)21(15)32-22(19)23(26,27)28/h5-8,11,30H,1-4,9-10,12H2/p+1 |
| InChIK | YWHHXEFSROEROQ-UHFFFAOYSA-O |
| TotalMolweight | 487.324 |
| Molweight | 487.324 |
| MonoisotopicMass | 486.085057 |
| CLogP | 3.6722 |
| CLogS | -6.527 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 344 |
| Relative PSA | 0.15619 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -14.518 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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