8-(azepan-1-ium-1-ylmethyl)-3-(2-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Formula:C23H22NO3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
8-(azepan-1-ium-1-ylmethyl)-3-(2-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-3-(2-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C23H22NO3ClF3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(OC(C(F)(F)F)=C2c(cccc3)c3Cl)c1C2=O |
| InChI | InChI=1S/C23H21ClF3NO3/c24-17-8-4-3-7-14(17)19-20(30)15-9-10-18(29)16(13-28-11-5-1-2-6-12-28)21(15)31-22(19)23(25,26)27/h3-4,7-10,29H,1-2,5-6,11-13H2/p+1 |
| InChIK | DOQWHQSMIARCCM-UHFFFAOYSA-O |
| TotalMolweight | 452.879 |
| Molweight | 452.879 |
| MonoisotopicMass | 452.12403 |
| CLogP | 3.0662 |
| CLogS | -5.791 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 328.58 |
| Relative PSA | 0.16352 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -14.518 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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