1-isothiocyanato-2-[(E)-2-phenylethenyl]benzene
Formula:C15H11NS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-isothiocyanato-2-[(E)-2-phenylethenyl]benzene is not a drug-like molecule.
| MolName | 1-isothiocyanato-2-[(E)-2-phenylethenyl]benzene |
| MolecularFormula | C15H11NS |
| Smiles | S=C=Nc1c(/C=C/c2ccccc2)cccc1 |
| InChI | InChI=1S/C15H11NS/c17-12-16-15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-11H |
| InChIK | NVZXSCLSEHKSAX-UHFFFAOYSA-N |
| TotalMolweight | 237.325 |
| Molweight | 237.325 |
| MonoisotopicMass | 237.061219 |
| CLogP | 5.114 |
| CLogS | -4.421 |
| H Acceptors | 1 |
| TotalSurfaceArea | 204.8 |
| Relative PSA | 0.19292 |
| PolarSurfaceArea | 44.45 |
| Druglikeness | -5.2982 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | isocyanate type |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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