3-[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl]propanoic acid
Formula:C11H13NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl]propanoic acid |
| MolecularFormula | C11H13NO3S |
| Smiles | OC(CCc1cc(/C(/CCC2)=N/O)c2s1)=O |
| InChI | InChI=1S/C11H13NO3S/c13-11(14)5-4-7-6-8-9(12-15)2-1-3-10(8)16-7/h6,15H,1-5H2,(H,13,14) |
| InChIK | QFAPAQQXGYJLLE-UHFFFAOYSA-N |
| TotalMolweight | 239.294 |
| Molweight | 239.294 |
| MonoisotopicMass | 239.061614 |
| CLogP | 2.7734 |
| CLogS | -3.632 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 177.92 |
| Relative PSA | 0.39967 |
| PolarSurfaceArea | 98.13 |
| Druglikeness | -1.2419 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 7 |
| AcidicOxygens | 1 |
| StereoCon |
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