N-[(Z)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C22H16N2O4BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C22H16N2O4BrF |
| Smiles | O=C(c(cc1)cc2c1OCO2)N/N=C\c(cc(cc1)Br)c1OCc(cc1)ccc1F |
| InChI | InChI=1S/C22H16BrFN2O4/c23-17-4-8-19(28-12-14-1-5-18(24)6-2-14)16(9-17)11-25-26-22(27)15-3-7-20-21(10-15)30-13-29-20/h1-11H,12-13H2,(H,26,27) |
| InChIK | YQUGKYFQECBMER-UHFFFAOYSA-N |
| TotalMolweight | 471.281 |
| Molweight | 471.281 |
| MonoisotopicMass | 470.027747 |
| CLogP | 5.4871 |
| CLogS | -6.921 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 315.75 |
| Relative PSA | 0.20906 |
| PolarSurfaceArea | 69.15 |
| Druglikeness | 0.8273 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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