(3S)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C20H14N3O6Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(3S)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C20H14N3O6Cl |
| Smiles | [O-][N+](c(cc1)cc(-c2ccc(/C=N\NC([C@H]3Oc(cccc4)c4OC3)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C20H14ClN3O6/c21-15-7-5-12(24(26)27)9-14(15)16-8-6-13(29-16)10-22-23-20(25)19-11-28-17-3-1-2-4-18(17)30-19/h1-10,19H,11H2,(H,23,25)/t19-/m0/s1 |
| InChIK | WTQWFKCPCZHMSR-IBGZPJMESA-N |
| TotalMolweight | 427.799 |
| Molweight | 427.799 |
| MonoisotopicMass | 427.057114 |
| CLogP | 3.367 |
| CLogS | -6.399 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 308.29 |
| Relative PSA | 0.32612 |
| PolarSurfaceArea | 118.88 |
| Druglikeness | 1.9933 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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