[4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Formula:C21H15N2O6Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate |
| MolecularFormula | C21H15N2O6Br |
| Smiles | O=C([C@@H]1Oc(cccc2)c2OC1)N/N=C\c(cc(cc1)Br)c1OC(c1ccco1)=O |
| InChI | InChI=1S/C21H15BrN2O6/c22-14-7-8-15(30-21(26)18-6-3-9-27-18)13(10-14)11-23-24-20(25)19-12-28-16-4-1-2-5-17(16)29-19/h1-11,19H,12H2,(H,24,25)/t19-/m1/s1 |
| InChIK | PSUDOORUPODVNK-LJQANCHMSA-N |
| TotalMolweight | 471.262 |
| Molweight | 471.262 |
| MonoisotopicMass | 470.011349 |
| CLogP | 4.0881 |
| CLogS | -5.729 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 315.58 |
| Relative PSA | 0.2952 |
| PolarSurfaceArea | 99.36 |
| Druglikeness | 3.0497 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate | 2 - [4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off