(2R)-2-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methylazaniumyl]-3-phenylpropanoate
Formula:C25H20NO6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2R)-2-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methylazaniumyl]-3-phenylpropanoate is a drug-like molecule.
| MolName | (2R)-2-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methylazaniumyl]-3-phenylpropanoate |
| MolecularFormula | C25H20NO6F |
| Smiles | [O-]C([C@@H](Cc1ccccc1)[NH2+]Cc(c(OC=C1c(cc2)ccc2F)c(c(O)c2)C1=O)c2O)=O |
| InChI | InChI=1S/C25H20FNO6/c26-16-8-6-15(7-9-16)18-13-33-24-17(20(28)11-21(29)22(24)23(18)30)12-27-19(25(31)32)10-14-4-2-1-3-5-14/h1-9,11,13,19,27-29H,10,12H2,(H,31,32)/t19-/m1/s1 |
| InChIK | YQNLTBIQEYMXGA-LJQANCHMSA-N |
| TotalMolweight | 449.433 |
| Molweight | 449.433 |
| MonoisotopicMass | 449.127467 |
| CLogP | 0.1256 |
| CLogS | -4.501 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 323.83 |
| Relative PSA | 0.26032 |
| PolarSurfaceArea | 123.5 |
| Druglikeness | -0.7304 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (2R)-2-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methylazaniumyl]-3-phenylpropanoate | 2 - (2R)-2-[[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methylazaniumyl]-3-phenylpropanoate
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