3-(3-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Formula:C22H20NO3ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-(3-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(3-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C22H20NO3ClF3 |
| Smiles | Oc(cc1)c(C[NH+]2CCCCC2)c(OC(C(F)(F)F)=C2c3cccc(Cl)c3)c1C2=O |
| InChI | InChI=1S/C22H19ClF3NO3/c23-14-6-4-5-13(11-14)18-19(29)15-7-8-17(28)16(12-27-9-2-1-3-10-27)20(15)30-21(18)22(24,25)26/h4-8,11,28H,1-3,9-10,12H2/p+1 |
| InChIK | OJTHAYMCSWJQPV-UHFFFAOYSA-O |
| TotalMolweight | 438.852 |
| Molweight | 438.852 |
| MonoisotopicMass | 438.10838 |
| CLogP | 2.7242 |
| CLogS | -5.521 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 314.82 |
| Relative PSA | 0.17067 |
| PolarSurfaceArea | 50.97 |
| Druglikeness | -12.188 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| 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-(3-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one | 2 - 3-(3-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off