3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C21H18NO4BrF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C21H18NO4BrF3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC(C(F)(F)F)=C2Oc(cccc3)c3Br)c1C2=O |
| InChI | InChI=1S/C21H17BrF3NO4/c22-14-5-1-2-6-16(14)29-19-17(28)12-7-8-15(27)13(11-26-9-3-4-10-26)18(12)30-20(19)21(23,24)25/h1-2,5-8,27H,3-4,9-11H2/p+1 |
| InChIK | LTMIYMAXHPKSLK-UHFFFAOYSA-O |
| TotalMolweight | 485.275 |
| Molweight | 485.275 |
| MonoisotopicMass | 484.037129 |
| CLogP | 2.6918 |
| CLogS | -5.78 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 314.27 |
| Relative PSA | 0.20279 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -12.257 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one | 2 - 3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off