4-(6-chloro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
Formula:C24H21NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-(6-chloro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one is a drug-like molecule.
| MolName | 4-(6-chloro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one |
| MolecularFormula | C24H21NO5Cl |
| Smiles | Oc(cc1)c(C[NH+]2CCCCC2)c(O2)c1C(C1=Cc(cc(cc3)Cl)c3OC1=O)=CC2=O |
| InChI | InChI=1S/C24H20ClNO5/c25-15-4-7-21-14(10-15)11-18(24(29)30-21)17-12-22(28)31-23-16(17)5-6-20(27)19(23)13-26-8-2-1-3-9-26/h4-7,10-12,27H,1-3,8-9,13H2/p+1 |
| InChIK | VJELXJYMZSNIEW-UHFFFAOYSA-O |
| TotalMolweight | 438.886 |
| Molweight | 438.886 |
| MonoisotopicMass | 438.110826 |
| CLogP | 1.4425 |
| CLogS | -4.519 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 326.11 |
| Relative PSA | 0.23541 |
| PolarSurfaceArea | 77.27 |
| Druglikeness | -4.8378 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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