4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-2-one
Formula:C23H18NO6Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-2-one is a drug-like molecule.
| MolName | 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ylmethyl)chromen-2-one |
| MolecularFormula | C23H18NO6Br |
| Smiles | Oc(cc1)c(CN2CCOCC2)c(O2)c1C(C1=Cc(cc(cc3)Br)c3OC1=O)=CC2=O |
| InChI | InChI=1S/C23H18BrNO6/c24-14-1-4-20-13(9-14)10-17(23(28)30-20)16-11-21(27)31-22-15(16)2-3-19(26)18(22)12-25-5-7-29-8-6-25/h1-4,9-11,26H,5-8,12H2 |
| InChIK | FIACVWPVEKBOGU-UHFFFAOYSA-N |
| TotalMolweight | 484.301 |
| Molweight | 484.301 |
| MonoisotopicMass | 483.03175 |
| CLogP | 2.5074 |
| CLogS | -3.728 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 311.52 |
| Relative PSA | 0.23347 |
| PolarSurfaceArea | 85.3 |
| Druglikeness | -1.5167 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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