(2S)-1-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate
Formula:C21H18NO6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-1-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate is a drug-like molecule.
| MolName | (2S)-1-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate |
| MolecularFormula | C21H18NO6F |
| Smiles | [O-]C([C@H]1[NH+](Cc(c(OC=C2c(cc3)ccc3F)c(c(O)c3)C2=O)c3O)CCC1)=O |
| InChI | InChI=1S/C21H18FNO6/c22-12-5-3-11(4-6-12)14-10-29-20-13(9-23-7-1-2-15(23)21(27)28)16(24)8-17(25)18(20)19(14)26/h3-6,8,10,15,24-25H,1-2,7,9H2,(H,27,28)/t15-/m0/s1 |
| InChIK | ZIFSINOWVDGDEJ-HNNXBMFYSA-N |
| TotalMolweight | 399.373 |
| Molweight | 399.373 |
| MonoisotopicMass | 399.111817 |
| CLogP | -1.3349 |
| CLogS | -3.39 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 294.69 |
| Relative PSA | 0.31949 |
| PolarSurfaceArea | 111.33 |
| Druglikeness | -1.7804 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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1 - (2S)-1-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate | 2 - (2S)-1-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate
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