4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6,7-dihydroxychromen-2-one
Formula:C22H24NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6,7-dihydroxychromen-2-one is a drug-like molecule.
| MolName | 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6,7-dihydroxychromen-2-one |
| MolecularFormula | C22H24NO4 |
| Smiles | Oc(c(O)c1)cc(C(C[NH+]2CCC(Cc3ccccc3)CC2)=C2)c1OC2=O |
| InChI | InChI=1S/C22H23NO4/c24-19-12-18-17(11-22(26)27-21(18)13-20(19)25)14-23-8-6-16(7-9-23)10-15-4-2-1-3-5-15/h1-5,11-13,16,24-25H,6-10,14H2/p+1 |
| InChIK | HIIYTYBSUDUYLJ-UHFFFAOYSA-O |
| TotalMolweight | 366.436 |
| Molweight | 366.436 |
| MonoisotopicMass | 366.170534 |
| CLogP | 0.9122 |
| CLogS | -2.881 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 290.58 |
| Relative PSA | 0.22999 |
| PolarSurfaceArea | 71.2 |
| Druglikeness | -2.6056 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6,7-dihydroxychromen-2-one | 2 - 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6,7-dihydroxychromen-2-one
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