7-hydroxy-3-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C21H19NO3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
7-hydroxy-3-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-phenyl-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C21H19NO3F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC(C(F)(F)F)=C2c3ccccc3)c1C2=O |
| InChI | InChI=1S/C21H18F3NO3/c22-21(23,24)20-17(13-6-2-1-3-7-13)18(27)14-8-9-16(26)15(19(14)28-20)12-25-10-4-5-11-25/h1-3,6-9,26H,4-5,10-12H2/p+1 |
| InChIK | JZDIJVJTSVUKFO-UHFFFAOYSA-O |
| TotalMolweight | 390.38 |
| Molweight | 390.38 |
| MonoisotopicMass | 390.131703 |
| CLogP | 1.7762 |
| CLogS | -4.515 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 285.64 |
| Relative PSA | 0.1881 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -10.072 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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