8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-4-phenylchromen-2-one
Formula:C22H24NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-4-phenylchromen-2-one is a drug-like molecule.
| MolName | 8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-4-phenylchromen-2-one |
| MolecularFormula | C22H24NO3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCCC2)c(O2)c1C(c1ccccc1)=CC2=O |
| InChI | InChI=1S/C22H23NO3/c24-20-11-10-17-18(16-8-4-3-5-9-16)14-21(25)26-22(17)19(20)15-23-12-6-1-2-7-13-23/h3-5,8-11,14,24H,1-2,6-7,12-13,15H2/p+1 |
| InChIK | UHPPTGUPKCCNTR-UHFFFAOYSA-O |
| TotalMolweight | 350.437 |
| Molweight | 350.437 |
| MonoisotopicMass | 350.175619 |
| CLogP | 1.638 |
| CLogS | -4.019 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 285.49 |
| Relative PSA | 0.1882 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -8.1587 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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