N-benzyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
Formula:C21H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-benzyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline is a drug-like molecule.
| MolName | N-benzyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline |
| MolecularFormula | C21H17N3O4 |
| Smiles | [O-][N+](c1c(/C=N\N(Cc2ccccc2)c2ccccc2)cc2OCOc2c1)=O |
| InChI | InChI=1S/C21H17N3O4/c25-24(26)19-12-21-20(27-15-28-21)11-17(19)13-22-23(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16/h1-13H,14-15H2 |
| InChIK | LHESCMXHPBSWKL-UHFFFAOYSA-N |
| TotalMolweight | 375.383 |
| Molweight | 375.383 |
| MonoisotopicMass | 375.121907 |
| CLogP | 4.1616 |
| CLogS | -5.473 |
| H Acceptors | 7 |
| TotalSurfaceArea | 285.53 |
| Relative PSA | 0.22933 |
| PolarSurfaceArea | 79.88 |
| Druglikeness | -1.6739 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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