(3R)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid
Formula:C12H13NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid is a drug-like molecule.
| MolName | (3R)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid |
| MolecularFormula | C12H13NO2S |
| Smiles | N[C@@H](CC(O)=O)Cc1csc2c1cccc2 |
| InChI | InChI=1S/C12H13NO2S/c13-9(6-12(14)15)5-8-7-16-11-4-2-1-3-10(8)11/h1-4,7,9H,5-6,13H2,(H,14,15)/t9-/m1/s1 |
| InChIK | FGCYUNZSPGBIGH-SECBINFHSA-N |
| TotalMolweight | 235.306 |
| Molweight | 235.306 |
| MonoisotopicMass | 235.066699 |
| CLogP | -0.2558 |
| CLogS | -3.05 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 176.44 |
| Relative PSA | 0.35009 |
| PolarSurfaceArea | 91.56 |
| Druglikeness | 0.14975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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