3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C21H18NO3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C21H18NO3ClF3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC(C(F)(F)F)=C2c(cc3)ccc3Cl)c1C2=O |
| InChI | InChI=1S/C21H17ClF3NO3/c22-13-5-3-12(4-6-13)17-18(28)14-7-8-16(27)15(11-26-9-1-2-10-26)19(14)29-20(17)21(23,24)25/h3-8,27H,1-2,9-11H2/p+1 |
| InChIK | BJRIMGQBYRRCGW-UHFFFAOYSA-O |
| TotalMolweight | 424.825 |
| Molweight | 424.825 |
| MonoisotopicMass | 424.09273 |
| CLogP | 2.3822 |
| CLogS | -5.251 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 301.06 |
| Relative PSA | 0.17847 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -9.97 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one | 2 - 3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
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