4-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline
Formula:C11H8N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline is a drug-like molecule.
| MolName | 4-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline |
| MolecularFormula | C11H8N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(cc2)ccc2[N+]([O-])=O)s1)=O |
| InChI | InChI=1S/C11H8N4O4S/c16-14(17)9-3-1-8(2-4-9)13-12-7-10-5-6-11(20-10)15(18)19/h1-7,13H |
| InChIK | OPJZAPNXNYJGPX-UHFFFAOYSA-N |
| TotalMolweight | 292.275 |
| Molweight | 292.275 |
| MonoisotopicMass | 292.026626 |
| CLogP | 3.0539 |
| CLogS | -4.229 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 212.52 |
| Relative PSA | 0.49017 |
| PolarSurfaceArea | 144.27 |
| Druglikeness | -1.633 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline | 2 - 4-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]aniline
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