N-(2,5-dichlorophenyl)-1-(5-nitrothiophen-3-yl)methanimine oxide
Formula:C11H6N2O3Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-(2,5-dichlorophenyl)-1-(5-nitrothiophen-3-yl)methanimine oxide is a drug-like molecule.
| MolName | N-(2,5-dichlorophenyl)-1-(5-nitrothiophen-3-yl)methanimine oxide |
| MolecularFormula | C11H6N2O3Cl2S |
| Smiles | [O-]/[N+](/c(cc(cc1)Cl)c1Cl)=C/c1csc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C11H6Cl2N2O3S/c12-8-1-2-9(13)10(4-8)14(16)5-7-3-11(15(17)18)19-6-7/h1-6H |
| InChIK | IHWWPMARLCQPTP-UHFFFAOYSA-N |
| TotalMolweight | 317.152 |
| Molweight | 317.152 |
| MonoisotopicMass | 315.947617 |
| CLogP | 3.2802 |
| CLogS | -5.61 |
| H Acceptors | 5 |
| TotalSurfaceArea | 214.1 |
| Relative PSA | 0.31836 |
| PolarSurfaceArea | 102.81 |
| Druglikeness | -5.6061 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; nitrone |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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