(3S)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C20H15N3O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(3S)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C20H15N3O6 |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=N\NC([C@H]2Oc(cccc3)c3OC2)=O)o1)=O |
| InChI | InChI=1S/C20H15N3O6/c24-20(19-12-27-17-7-3-4-8-18(17)29-19)22-21-11-13-9-10-16(28-13)14-5-1-2-6-15(14)23(25)26/h1-11,19H,12H2,(H,22,24)/t19-/m0/s1 |
| InChIK | WRKGUVAXLIASQU-IBGZPJMESA-N |
| TotalMolweight | 393.354 |
| Molweight | 393.354 |
| MonoisotopicMass | 393.096087 |
| CLogP | 2.761 |
| CLogS | -5.663 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 292.87 |
| Relative PSA | 0.34329 |
| PolarSurfaceArea | 118.88 |
| Druglikeness | 1.951 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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