3-(4-chlorophenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C21H18NO5ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-(4-chlorophenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(4-chlorophenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C21H18NO5ClF3 |
| Smiles | Oc(cc1)c(C[NH+]2CCOCC2)c(OC(C(F)(F)F)=C2Oc(cc3)ccc3Cl)c1C2=O |
| InChI | InChI=1S/C21H17ClF3NO5/c22-12-1-3-13(4-2-12)30-19-17(28)14-5-6-16(27)15(11-26-7-9-29-10-8-26)18(14)31-20(19)21(23,24)25/h1-6,27H,7-11H2/p+1 |
| InChIK | UFQNFKBVMRSDTB-UHFFFAOYSA-O |
| TotalMolweight | 456.823 |
| Molweight | 456.823 |
| MonoisotopicMass | 456.08256 |
| CLogP | 1.7506 |
| CLogS | -5.063 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 321.06 |
| Relative PSA | 0.22965 |
| PolarSurfaceArea | 69.43 |
| Druglikeness | -11.363 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-(4-chlorophenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one | 2 - 3-(4-chlorophenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
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