4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
Formula:C23H19NO6Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one is a drug-like molecule.
| MolName | 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one |
| MolecularFormula | C23H19NO6Br |
| Smiles | Oc(cc1)c(C[NH+]2CCOCC2)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/p+1 |
| InChIK | FIACVWPVEKBOGU-UHFFFAOYSA-O |
| TotalMolweight | 485.309 |
| Molweight | 485.309 |
| MonoisotopicMass | 484.039575 |
| CLogP | 0.3977 |
| CLogS | -3.728 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 325.56 |
| Relative PSA | 0.26653 |
| PolarSurfaceArea | 86.5 |
| Druglikeness | -5.493 |
| 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 |
Click to Load Molecule:
1 - 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one | 2 - 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off