7-hydroxy-3-(4-phenylphenoxy)-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C27H23NO4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
7-hydroxy-3-(4-phenylphenoxy)-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-(4-phenylphenoxy)-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C27H23NO4F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC(C(F)(F)F)=C2Oc(cc3)ccc3-c3ccccc3)c1C2=O |
| InChI | InChI=1S/C27H22F3NO4/c28-27(29,30)26-25(34-19-10-8-18(9-11-19)17-6-2-1-3-7-17)23(33)20-12-13-22(32)21(24(20)35-26)16-31-14-4-5-15-31/h1-3,6-13,32H,4-5,14-16H2/p+1 |
| InChIK | TYYUIGNDXOMNAB-UHFFFAOYSA-O |
| TotalMolweight | 482.477 |
| Molweight | 482.477 |
| MonoisotopicMass | 482.157918 |
| CLogP | 3.6258 |
| CLogS | -7.032 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 355.4 |
| Relative PSA | 0.17932 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -10.467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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