(2S)-2-(4-nitrophenyl)sulfanylpropanoate
Formula:C9H8NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-2-(4-nitrophenyl)sulfanylpropanoate is a drug-like molecule.
| MolName | (2S)-2-(4-nitrophenyl)sulfanylpropanoate |
| MolecularFormula | C9H8NO4S |
| Smiles | C[C@@H](C([O-])=O)Sc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C9H9NO4S/c1-6(9(11)12)15-8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)/p-1/t6-/m0/s1 |
| InChIK | ACSMBGHECSLDPA-LURJTMIESA-M |
| TotalMolweight | 226.232 |
| Molweight | 226.232 |
| MonoisotopicMass | 226.017404 |
| CLogP | -1.2337 |
| CLogS | -2.827 |
| H Acceptors | 5 |
| TotalSurfaceArea | 164.46 |
| Relative PSA | 0.45744 |
| PolarSurfaceArea | 111.25 |
| Druglikeness | -3.6704 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
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