2-[(E)-2-nitroethenyl]thiophene-3-carboxylate
Formula:C7H4NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-nitroethenyl]thiophene-3-carboxylate is a drug-like molecule.
| MolName | 2-[(E)-2-nitroethenyl]thiophene-3-carboxylate |
| MolecularFormula | C7H4NO4S |
| Smiles | [O-]C(c1c(/C=C/[N+]([O-])=O)scc1)=O |
| InChI | InChI=1S/C7H5NO4S/c9-7(10)5-2-4-13-6(5)1-3-8(11)12/h1-4H,(H,9,10)/p-1 |
| InChIK | JRTMCLXSDQDIOR-UHFFFAOYSA-M |
| TotalMolweight | 198.178 |
| Molweight | 198.178 |
| MonoisotopicMass | 197.986104 |
| CLogP | -1.9545 |
| CLogS | -2.649 |
| H Acceptors | 5 |
| TotalSurfaceArea | 144.65 |
| Relative PSA | 0.53992 |
| PolarSurfaceArea | 114.19 |
| Druglikeness | -3.6232 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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