(E)-3-phenylprop-2-enoyl isothiocyanate
Formula:C10H7NOS
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
(E)-3-phenylprop-2-enoyl isothiocyanate is a drug-like molecule.
| MolName | (E)-3-phenylprop-2-enoyl isothiocyanate |
| MolecularFormula | C10H7NOS |
| Smiles | O=C(/C=C/c1ccccc1)N=C=S |
| InChI | InChI=1S/C10H7NOS/c12-10(11-8-13)7-6-9-4-2-1-3-5-9/h1-7H |
| InChIK | MIQIHUSOWHSPPO-UHFFFAOYSA-N |
| TotalMolweight | 189.238 |
| Molweight | 189.238 |
| MonoisotopicMass | 189.024834 |
| CLogP | 3.4226 |
| CLogS | -2.945 |
| H Acceptors | 2 |
| TotalSurfaceArea | 162.79 |
| Relative PSA | 0.32281 |
| PolarSurfaceArea | 61.52 |
| Druglikeness | -6.7769 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | isocyanate type |
| Shape Index | 0.76923 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-phenylprop-2-enoyl isothiocyanate | 2 - (E)-3-phenylprop-2-enoyl isothiocyanate
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