4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]benzonitrile
Formula:C16H9N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]benzonitrile |
| MolecularFormula | C16H9N3O2S |
| Smiles | N#Cc1ccc(/C=C/c2nc(cc(cc3)[N+]([O-])=O)c3s2)cc1 |
| InChI | InChI=1S/C16H9N3O2S/c17-10-12-3-1-11(2-4-12)5-8-16-18-14-9-13(19(20)21)6-7-15(14)22-16/h1-9H |
| InChIK | VGYSYINJRRAOBG-UHFFFAOYSA-N |
| TotalMolweight | 307.332 |
| Molweight | 307.332 |
| MonoisotopicMass | 307.041547 |
| CLogP | 2.7878 |
| CLogS | -5.249 |
| H Acceptors | 5 |
| TotalSurfaceArea | 234.2 |
| Relative PSA | 0.32156 |
| PolarSurfaceArea | 110.74 |
| Druglikeness | -8.6312 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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