(Z)-4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid
Formula:C9H9NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid |
| MolecularFormula | C9H9NO3S |
| Smiles | OC(/C=C\C(NCc1cccs1)=O)=O |
| InChI | InChI=1S/C9H9NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13) |
| InChIK | NZEAPUCKLFNTCN-UHFFFAOYSA-N |
| TotalMolweight | 211.24 |
| Molweight | 211.24 |
| MonoisotopicMass | 211.030314 |
| CLogP | 0.3196 |
| CLogS | -1.571 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 162.77 |
| Relative PSA | 0.4362 |
| PolarSurfaceArea | 94.64 |
| Druglikeness | 3.3488 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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