(Z)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid
Formula:C13H11NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-(1-benzothiophen-3-ylmethylamino)-4-oxobut-2-enoic acid |
| MolecularFormula | C13H11NO3S |
| Smiles | OC(/C=C\C(NCc1csc2c1cccc2)=O)=O |
| InChI | InChI=1S/C13H11NO3S/c15-12(5-6-13(16)17)14-7-9-8-18-11-4-2-1-3-10(9)11/h1-6,8H,7H2,(H,14,15)(H,16,17) |
| InChIK | ZMEMYPKYYAXSJG-UHFFFAOYSA-N |
| TotalMolweight | 261.3 |
| Molweight | 261.3 |
| MonoisotopicMass | 261.045964 |
| CLogP | 1.292 |
| CLogS | -2.8 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 197.37 |
| Relative PSA | 0.35973 |
| PolarSurfaceArea | 94.64 |
| Druglikeness | 2.6267 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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