5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
Formula:C15H9N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 5-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole |
| MolecularFormula | C15H9N3O4S |
| Smiles | [O-][N+](c1ccc(/C=C/c2nc(cc(cc3)[N+]([O-])=O)c3s2)cc1)=O |
| InChI | InChI=1S/C15H9N3O4S/c19-17(20)11-4-1-10(2-5-11)3-8-15-16-13-9-12(18(21)22)6-7-14(13)23-15/h1-9H |
| InChIK | SAPXERHKESAEGU-UHFFFAOYSA-N |
| TotalMolweight | 327.319 |
| Molweight | 327.319 |
| MonoisotopicMass | 327.031377 |
| CLogP | 2.0306 |
| CLogS | -4.936 |
| H Acceptors | 7 |
| TotalSurfaceArea | 236.16 |
| Relative PSA | 0.39029 |
| PolarSurfaceArea | 132.77 |
| Druglikeness | -4.3512 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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