(3E)-3-[(2-nitrothiophen-3-yl)methylidene]oxolan-2-one
Formula:C9H7NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[(2-nitrothiophen-3-yl)methylidene]oxolan-2-one is a drug-like molecule.
| MolName | (3E)-3-[(2-nitrothiophen-3-yl)methylidene]oxolan-2-one |
| MolecularFormula | C9H7NO4S |
| Smiles | [O-][N+](c1c(/C=C(\CCO2)/C2=O)ccs1)=O |
| InChI | InChI=1S/C9H7NO4S/c11-9-7(1-3-14-9)5-6-2-4-15-8(6)10(12)13/h2,4-5H,1,3H2 |
| InChIK | OGFNQUODCRYAII-UHFFFAOYSA-N |
| TotalMolweight | 225.224 |
| Molweight | 225.224 |
| MonoisotopicMass | 225.009579 |
| CLogP | 0.7794 |
| CLogS | -2.877 |
| H Acceptors | 5 |
| TotalSurfaceArea | 159.35 |
| Relative PSA | 0.46326 |
| PolarSurfaceArea | 100.36 |
| Druglikeness | -4.1859 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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