2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-iodophenyl)methylideneamino]quinoline-4-carboxamide
Formula:C24H16N3O3I
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-iodophenyl)methylideneamino]quinoline-4-carboxamide is not a drug-like molecule.
| MolName | 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-iodophenyl)methylideneamino]quinoline-4-carboxamide |
| MolecularFormula | C24H16N3O3I |
| Smiles | O=C(c1cc(-c(cc2)cc3c2OCO3)nc2ccccc12)N/N=C\c(cccc1)c1I |
| InChI | InChI=1S/C24H16IN3O3/c25-19-7-3-1-5-16(19)13-26-28-24(29)18-12-21(27-20-8-4-2-6-17(18)20)15-9-10-22-23(11-15)31-14-30-22/h1-13H,14H2,(H,28,29) |
| InChIK | GPJLNBRKIQVJKF-UHFFFAOYSA-N |
| TotalMolweight | 521.309 |
| Molweight | 521.309 |
| MonoisotopicMass | 521.02364 |
| CLogP | 5.8163 |
| CLogS | -7.932 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 326.65 |
| Relative PSA | 0.20505 |
| PolarSurfaceArea | 72.81 |
| Druglikeness | 4.6849 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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-iodophenyl)methylideneamino]quinoline-4-carboxamide | 2 - 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-iodophenyl)methylideneamino]quinoline-4-carboxamide
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