4,6-dinitro-1-oxo-2-phenyl-1,2-benzothiazol-3-one
Formula:C13H7N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4,6-dinitro-1-oxo-2-phenyl-1,2-benzothiazol-3-one is a drug-like molecule.
| MolName | 4,6-dinitro-1-oxo-2-phenyl-1,2-benzothiazol-3-one |
| MolecularFormula | C13H7N3O6S |
| Smiles | [O-][N+](c1cc(S(N(C2=O)c3ccccc3)=O)c2c([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C13H9N3O6S/c17-13-12-10(16(20)21)6-9(15(18)19)7-11(12)23(22)14(13)8-4-2-1-3-5-8/h1-7H,23H2 |
| InChIK | LLDSSOFAVIZVLA-UHFFFAOYSA-N |
| TotalMolweight | 333.28 |
| Molweight | 333.28 |
| MonoisotopicMass | 333.005557 |
| CLogP | 0.2931 |
| CLogS | -5.574 |
| H Acceptors | 9 |
| TotalSurfaceArea | 217.63 |
| Relative PSA | 0.46018 |
| PolarSurfaceArea | 148.23 |
| Druglikeness | -4.2696 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47826 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 4,6-dinitro-1-oxo-2-phenyl-1,2-benzothiazol-3-one | 2 - 4,6-dinitro-1-oxo-2-phenyl-1,2-benzothiazol-3-one
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