8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
Formula:C23H23NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C23H23NO3F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(OC(C(F)(F)F)=C2c3ccccc3)c1C2=O |
| InChI | InChI=1S/C23H22F3NO3/c24-23(25,26)22-19(15-8-4-3-5-9-15)20(29)16-10-11-18(28)17(21(16)30-22)14-27-12-6-1-2-7-13-27/h3-5,8-11,28H,1-2,6-7,12-14H2/p+1 |
| InChIK | ZSPVRWPLBGRZPO-UHFFFAOYSA-O |
| TotalMolweight | 418.434 |
| Molweight | 418.434 |
| MonoisotopicMass | 418.163003 |
| CLogP | 2.4602 |
| CLogS | -5.055 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 313.16 |
| Relative PSA | 0.17157 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -14.627 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 7 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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