2-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]isoindole-1,3-dione
Formula:C18H15N5O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]isoindole-1,3-dione is not a drug-like molecule.
| MolName | 2-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]isoindole-1,3-dione |
| MolecularFormula | C18H15N5O6 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\CCCN(C(c1c2cccc1)=O)C2=O)=O |
| InChI | InChI=1S/C18H15N5O6/c24-17-13-5-1-2-6-14(13)18(25)21(17)10-4-3-9-19-20-15-8-7-12(22(26)27)11-16(15)23(28)29/h1-2,5-9,11,20H,3-4,10H2 |
| InChIK | RUNURGQINATOQX-UHFFFAOYSA-N |
| TotalMolweight | 397.346 |
| Molweight | 397.346 |
| MonoisotopicMass | 397.102235 |
| CLogP | 2.5745 |
| CLogS | -4.302 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 290.16 |
| Relative PSA | 0.39096 |
| PolarSurfaceArea | 153.41 |
| Druglikeness | -0.90308 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]isoindole-1,3-dione | 2 - 2-[(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]isoindole-1,3-dione
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