N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:C20H15N2O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide |
| MolecularFormula | C20H15N2O4I |
| Smiles | O=C(c(cc1)cc2c1OCCO2)N/N=C\c1ccc(-c(cc2)ccc2I)o1 |
| InChI | InChI=1S/C20H15IN2O4/c21-15-4-1-13(2-5-15)17-8-6-16(27-17)12-22-23-20(24)14-3-7-18-19(11-14)26-10-9-25-18/h1-8,11-12H,9-10H2,(H,23,24) |
| InChIK | PMFOBBXIHDCKBV-UHFFFAOYSA-N |
| TotalMolweight | 474.249 |
| Molweight | 474.249 |
| MonoisotopicMass | 474.007656 |
| CLogP | 4.5564 |
| CLogS | -6.379 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 296.74 |
| Relative PSA | 0.2363 |
| PolarSurfaceArea | 73.06 |
| Druglikeness | -0.24238 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | 2 - N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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