(E)-2-cyano-3-phenylsulfanylprop-2-enoic acid
Formula:C10H7NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-phenylsulfanylprop-2-enoic acid is a drug-like molecule.
| MolName | (E)-2-cyano-3-phenylsulfanylprop-2-enoic acid |
| MolecularFormula | C10H7NO2S |
| Smiles | N#C/C(/C(O)=O)=C\Sc1ccccc1 |
| InChI | InChI=1S/C10H7NO2S/c11-6-8(10(12)13)7-14-9-4-2-1-3-5-9/h1-5,7H,(H,12,13) |
| InChIK | YVQBZIVOOVECGT-UHFFFAOYSA-N |
| TotalMolweight | 205.237 |
| Molweight | 205.237 |
| MonoisotopicMass | 205.019749 |
| CLogP | 1.3724 |
| CLogS | -2.659 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 161.27 |
| Relative PSA | 0.35462 |
| PolarSurfaceArea | 86.39 |
| Druglikeness | -3.7536 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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