(3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C14H11N2O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C14H11N2O4I |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N/N=C\c(o1)ccc1I |
| InChI | InChI=1S/C14H11IN2O4/c15-13-6-5-9(20-13)7-16-17-14(18)12-8-19-10-3-1-2-4-11(10)21-12/h1-7,12H,8H2,(H,17,18)/t12-/m0/s1 |
| InChIK | OAPWKVRPPFXPFI-LBPRGKRZSA-N |
| TotalMolweight | 398.151 |
| Molweight | 398.151 |
| MonoisotopicMass | 397.976356 |
| CLogP | 2.4669 |
| CLogS | -4.204 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 235.72 |
| Relative PSA | 0.29747 |
| PolarSurfaceArea | 73.06 |
| Druglikeness | 7.3623 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| StereoCon | this enantiomer |
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1 - (3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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