2,4-dinitro-N-[(Z)-[(E)-5-phenylpent-2-enylidene]amino]aniline
Formula:C17H16N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-N-[(Z)-[(E)-5-phenylpent-2-enylidene]amino]aniline is a drug-like molecule.
| MolName | 2,4-dinitro-N-[(Z)-[(E)-5-phenylpent-2-enylidene]amino]aniline |
| MolecularFormula | C17H16N4O4 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\C=C\CCc1ccccc1)=O |
| InChI | InChI=1S/C17H16N4O4/c22-20(23)15-10-11-16(17(13-15)21(24)25)19-18-12-6-2-5-9-14-7-3-1-4-8-14/h1-4,6-8,10-13,19H,5,9H2 |
| InChIK | OZEGUAAOJWYTFM-UHFFFAOYSA-N |
| TotalMolweight | 340.338 |
| Molweight | 340.338 |
| MonoisotopicMass | 340.117156 |
| CLogP | 3.7959 |
| CLogS | -4.538 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 270.6 |
| Relative PSA | 0.30972 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -8.5289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2,4-dinitro-N-[(Z)-[(E)-5-phenylpent-2-enylidene]amino]aniline | 2 - 2,4-dinitro-N-[(Z)-[(E)-5-phenylpent-2-enylidene]amino]aniline
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