3-(2,4-dichlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C21H17NO3Cl2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-(2,4-dichlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(2,4-dichlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C21H17NO3Cl2F3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC(C(F)(F)F)=C2c(ccc(Cl)c3)c3Cl)c1C2=O |
| InChI | InChI=1S/C21H16Cl2F3NO3/c22-11-3-4-12(15(23)9-11)17-18(29)13-5-6-16(28)14(10-27-7-1-2-8-27)19(13)30-20(17)21(24,25)26/h3-6,9,28H,1-2,7-8,10H2/p+1 |
| InChIK | JZAMMCDTCJWAHC-UHFFFAOYSA-O |
| TotalMolweight | 459.27 |
| Molweight | 459.27 |
| MonoisotopicMass | 458.053757 |
| CLogP | 2.9882 |
| CLogS | -5.987 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 316.48 |
| Relative PSA | 0.16977 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -9.97 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| 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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