6-chloro-7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
Formula:C21H21NO3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6-chloro-7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is a drug-like molecule.
| MolName | 6-chloro-7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one |
| MolecularFormula | C21H21NO3Cl |
| Smiles | Oc(c(C[NH+]1CCCCC1)c(c(C(c1ccccc1)=C1)c2)OC1=O)c2Cl |
| InChI | InChI=1S/C21H20ClNO3/c22-18-11-16-15(14-7-3-1-4-8-14)12-19(24)26-21(16)17(20(18)25)13-23-9-5-2-6-10-23/h1,3-4,7-8,11-12,25H,2,5-6,9-10,13H2/p+1 |
| InChIK | YMWDQZYSJHHBAA-UHFFFAOYSA-O |
| TotalMolweight | 370.855 |
| Molweight | 370.855 |
| MonoisotopicMass | 370.120996 |
| CLogP | 1.902 |
| CLogS | -4.485 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 287.15 |
| Relative PSA | 0.18711 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -5.7091 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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