2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]quinoline-4-carboxamide
Formula:C24H15N3O3ClF
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]quinoline-4-carboxamide is not a drug-like molecule.
| MolName | 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]quinoline-4-carboxamide |
| MolecularFormula | C24H15N3O3ClF |
| Smiles | O=C(c1cc(-c(cc2)cc3c2OCO3)nc2ccccc12)N/N=C\c(c(F)ccc1)c1Cl |
| InChI | InChI=1S/C24H15ClFN3O3/c25-18-5-3-6-19(26)17(18)12-27-29-24(30)16-11-21(28-20-7-2-1-4-15(16)20)14-8-9-22-23(10-14)32-13-31-22/h1-12H,13H2,(H,29,30) |
| InChIK | JUDOIMVHWDBBCG-UHFFFAOYSA-N |
| TotalMolweight | 447.852 |
| Molweight | 447.852 |
| MonoisotopicMass | 447.078597 |
| CLogP | 6.086 |
| CLogS | -7.966 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 322.14 |
| Relative PSA | 0.20792 |
| PolarSurfaceArea | 72.81 |
| Druglikeness | 2.9205 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]quinoline-4-carboxamide | 2 - 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]quinoline-4-carboxamide
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