3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
Formula:C21H20NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(2-bromophenoxy)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one |
| MolecularFormula | C21H20NO4Br |
| Smiles | Oc(cc1)c(CN2CCCCC2)c(OC=C2Oc(cccc3)c3Br)c1C2=O |
| InChI | InChI=1S/C21H20BrNO4/c22-16-6-2-3-7-18(16)27-19-13-26-21-14(20(19)25)8-9-17(24)15(21)12-23-10-4-1-5-11-23/h2-3,6-9,13,24H,1,4-5,10-12H2 |
| InChIK | AOJDAGXTMQZHBE-UHFFFAOYSA-N |
| TotalMolweight | 430.297 |
| Molweight | 430.297 |
| MonoisotopicMass | 429.05757 |
| CLogP | 3.9901 |
| CLogS | -5.054 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 286.32 |
| Relative PSA | 0.17355 |
| PolarSurfaceArea | 59 |
| Druglikeness | -0.43129 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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