3-(4-bromophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
Formula:C21H20NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-bromophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(4-bromophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one |
| MolecularFormula | C21H20NO3Br |
| Smiles | Oc(cc1)c(CN2CCCCC2)c(OC=C2c(cc3)ccc3Br)c1C2=O |
| InChI | InChI=1S/C21H20BrNO3/c22-15-6-4-14(5-7-15)18-13-26-21-16(20(18)25)8-9-19(24)17(21)12-23-10-2-1-3-11-23/h4-9,13,24H,1-3,10-12H2 |
| InChIK | HXCWKEAVTVPGAA-UHFFFAOYSA-N |
| TotalMolweight | 414.298 |
| Molweight | 414.298 |
| MonoisotopicMass | 413.062655 |
| CLogP | 3.7997 |
| CLogS | -4.623 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 276.32 |
| Relative PSA | 0.14364 |
| PolarSurfaceArea | 49.77 |
| Druglikeness | -0.095499 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| 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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