6,7-dihydroxy-4-[[(2S)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]methyl]chromen-2-one
Formula:C17H22NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6,7-dihydroxy-4-[[(2S)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]methyl]chromen-2-one is a drug-like molecule.
| MolName | 6,7-dihydroxy-4-[[(2S)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]methyl]chromen-2-one |
| MolecularFormula | C17H22NO5 |
| Smiles | OCC[C@H]1[NH+](CC(c(cc(c(O)c2)O)c2O2)=CC2=O)CCCC1 |
| InChI | InChI=1S/C17H21NO5/c19-6-4-12-3-1-2-5-18(12)10-11-7-17(22)23-16-9-15(21)14(20)8-13(11)16/h7-9,12,19-21H,1-6,10H2/p+1/t12-/m0/s1 |
| InChIK | USQNNKADDHAGTK-LBPRGKRZSA-O |
| TotalMolweight | 320.364 |
| Molweight | 320.364 |
| MonoisotopicMass | 320.149799 |
| CLogP | -0.9466 |
| CLogS | -1.727 |
| H Acceptors | 6 |
| H Donors | 4 |
| TotalSurfaceArea | 250.93 |
| Relative PSA | 0.31854 |
| PolarSurfaceArea | 91.43 |
| Druglikeness | -7.3755 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
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1 - 6,7-dihydroxy-4-[[(2S)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]methyl]chromen-2-one | 2 - 6,7-dihydroxy-4-[[(2S)-2-(2-hydroxyethyl)piperidin-1-ium-1-yl]methyl]chromen-2-one
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