8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
Formula:C27H25NO4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C27H25NO4F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(OC(C(F)(F)F)=C2Oc3cc4ccccc4cc3)c1C2=O |
| InChI | InChI=1S/C27H24F3NO4/c28-27(29,30)26-25(34-19-10-9-17-7-3-4-8-18(17)15-19)23(33)20-11-12-22(32)21(24(20)35-26)16-31-13-5-1-2-6-14-31/h3-4,7-12,15,32H,1-2,5-6,13-14,16H2/p+1 |
| InChIK | UJEDRMYFMVOPQL-UHFFFAOYSA-O |
| TotalMolweight | 484.492 |
| Molweight | 484.492 |
| MonoisotopicMass | 484.173568 |
| CLogP | 3.845 |
| CLogS | -7.092 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 357.76 |
| Relative PSA | 0.17814 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -15.037 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 12 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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