3-[(E)-2-nitroethenyl]thiophene
Formula:C6H5NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-nitroethenyl]thiophene is a drug-like molecule.
| MolName | 3-[(E)-2-nitroethenyl]thiophene |
| MolecularFormula | C6H5NO2S |
| Smiles | [O-][N+](/C=C/c1cscc1)=O |
| InChI | InChI=1S/C6H5NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1-5H |
| InChIK | BKLSHYMRBHFIAN-UHFFFAOYSA-N |
| TotalMolweight | 155.177 |
| Molweight | 155.177 |
| MonoisotopicMass | 155.004099 |
| CLogP | 0.5542 |
| CLogS | -2.526 |
| H Acceptors | 3 |
| TotalSurfaceArea | 119.37 |
| Relative PSA | 0.4254 |
| PolarSurfaceArea | 74.06 |
| Druglikeness | -5.7271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.7 |
| Fragments | 1 |
| Non HAtoms | 10 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(E)-2-nitroethenyl]thiophene | 2 - 3-[(E)-2-nitroethenyl]thiophene
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