N-[[2-[(Z)-2-(2,4-dinitrophenyl)ethenyl]phenyl]methylideneamino]aniline
Formula:C21H16N4O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[[2-[(Z)-2-(2,4-dinitrophenyl)ethenyl]phenyl]methylideneamino]aniline is not a drug-like molecule.
| MolName | N-[[2-[(Z)-2-(2,4-dinitrophenyl)ethenyl]phenyl]methylideneamino]aniline |
| MolecularFormula | C21H16N4O4 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(/C=C\c2c(C=NNc3ccccc3)cccc2)cc1)=O |
| InChI | InChI=1S/C21H16N4O4/c26-24(27)20-13-12-17(21(14-20)25(28)29)11-10-16-6-4-5-7-18(16)15-22-23-19-8-2-1-3-9-19/h1-15,23H |
| InChIK | FLJIBYMNFLZBJD-UHFFFAOYSA-N |
| TotalMolweight | 388.382 |
| Molweight | 388.382 |
| MonoisotopicMass | 388.117156 |
| CLogP | 5.2047 |
| CLogS | -6.205 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 302.84 |
| Relative PSA | 0.27675 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -3.085 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[[2-[(Z)-2-(2,4-dinitrophenyl)ethenyl]phenyl]methylideneamino]aniline | 2 - N-[[2-[(Z)-2-(2,4-dinitrophenyl)ethenyl]phenyl]methylideneamino]aniline
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