(E)-4-[2-(2-cyanoethylsulfanyl)anilino]-4-oxobut-2-enoic acid
Formula:C13H12N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[2-(2-cyanoethylsulfanyl)anilino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[2-(2-cyanoethylsulfanyl)anilino]-4-oxobut-2-enoic acid |
| MolecularFormula | C13H12N2O3S |
| Smiles | N#CCCSc(cccc1)c1NC(/C=C/C(O)=O)=O |
| InChI | InChI=1S/C13H12N2O3S/c14-8-3-9-19-11-5-2-1-4-10(11)15-12(16)6-7-13(17)18/h1-2,4-7H,3,9H2,(H,15,16)(H,17,18) |
| InChIK | GBNSJDVVSRUNNI-UHFFFAOYSA-N |
| TotalMolweight | 276.315 |
| Molweight | 276.315 |
| MonoisotopicMass | 276.056863 |
| CLogP | 1.4178 |
| CLogS | -3.243 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 219.79 |
| Relative PSA | 0.37167 |
| PolarSurfaceArea | 115.49 |
| Druglikeness | -5.8765 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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