N-[(Z)-(4-nitrophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
Formula:C13H17N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide is a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide |
| MolecularFormula | C13H17N4O3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C[NH+]2CCSCC2)=O)cc1)=O |
| InChI | InChI=1S/C13H16N4O3S/c18-13(10-16-5-7-21-8-6-16)15-14-9-11-1-3-12(4-2-11)17(19)20/h1-4,9H,5-8,10H2,(H,15,18)/p+1 |
| InChIK | DFAFLPZBYJPEKS-UHFFFAOYSA-O |
| TotalMolweight | 309.369 |
| Molweight | 309.369 |
| MonoisotopicMass | 309.102136 |
| CLogP | -0.2893 |
| CLogS | -2.887 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 248.03 |
| Relative PSA | 0.40927 |
| PolarSurfaceArea | 117.02 |
| Druglikeness | -0.56008 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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