N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C22H16N4O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C22H16N4O8 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cc(/C=N\NC(C2Oc(cccc3)c3OC2)=O)ccc1)=O |
| InChI | InChI=1S/C22H16N4O8/c27-22(21-13-32-19-6-1-2-7-20(19)34-21)24-23-12-14-4-3-5-16(10-14)33-18-9-8-15(25(28)29)11-17(18)26(30)31/h1-12,21H,13H2,(H,24,27)/t21-/m0/s1 |
| InChIK | XOVKJSWCGURAKZ-NRFANRHFSA-N |
| TotalMolweight | 464.389 |
| Molweight | 464.389 |
| MonoisotopicMass | 464.096816 |
| CLogP | 2.2961 |
| CLogS | -6.96 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 336.85 |
| Relative PSA | 0.37658 |
| PolarSurfaceArea | 160.79 |
| Druglikeness | -0.15285 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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