(3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
Formula:C18H13N2O4I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide |
| MolecularFormula | C18H13N2O4I |
| Smiles | O=C([C@H]1Oc2cc3ccccc3cc2OC1)N/N=C\c(o1)ccc1I |
| InChI | InChI=1S/C18H13IN2O4/c19-17-6-5-13(24-17)9-20-21-18(22)16-10-23-14-7-11-3-1-2-4-12(11)8-15(14)25-16/h1-9,16H,10H2,(H,21,22)/t16-/m0/s1 |
| InChIK | GURYSABZBUTIAK-INIZCTEOSA-N |
| TotalMolweight | 448.211 |
| Molweight | 448.211 |
| MonoisotopicMass | 447.992006 |
| CLogP | 3.6613 |
| CLogS | -5.81 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 270.32 |
| Relative PSA | 0.2594 |
| 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 | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
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