3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
Formula:C20H19NO4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one is a drug-like molecule.
| MolName | 3-(2-bromophenoxy)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one |
| MolecularFormula | C20H19NO4Br |
| Smiles | Oc(cc1)c(C[NH+]2CCCC2)c(OC=C2Oc(cccc3)c3Br)c1C2=O |
| InChI | InChI=1S/C20H18BrNO4/c21-15-5-1-2-6-17(15)26-18-12-25-20-13(19(18)24)7-8-16(23)14(20)11-22-9-3-4-10-22/h1-2,5-8,12,23H,3-4,9-11H2/p+1 |
| InChIK | DEEBENVYTNDFTF-UHFFFAOYSA-O |
| TotalMolweight | 417.278 |
| Molweight | 417.278 |
| MonoisotopicMass | 416.049745 |
| CLogP | 1.5384 |
| CLogS | -4.784 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 286.6 |
| Relative PSA | 0.22237 |
| PolarSurfaceArea | 60.2 |
| Druglikeness | -3.1602 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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