2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole
Formula:C15H10N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazole |
| MolecularFormula | C15H10N2O2S |
| Smiles | [O-][N+](c1cccc(/C=C/c2nc(cccc3)c3s2)c1)=O |
| InChI | InChI=1S/C15H10N2O2S/c18-17(19)12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)20-15/h1-10H |
| InChIK | HMYCVCGRGVYJGN-UHFFFAOYSA-N |
| TotalMolweight | 282.322 |
| Molweight | 282.322 |
| MonoisotopicMass | 282.046298 |
| CLogP | 2.9522 |
| CLogS | -4.476 |
| H Acceptors | 4 |
| TotalSurfaceArea | 212.49 |
| Relative PSA | 0.2906 |
| PolarSurfaceArea | 86.95 |
| Druglikeness | -4.3512 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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