3-[(E)-2-nitroethenyl]-1-benzothiophene
Formula:C10H7NO2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-nitroethenyl]-1-benzothiophene is a drug-like molecule.
| MolName | 3-[(E)-2-nitroethenyl]-1-benzothiophene |
| MolecularFormula | C10H7NO2S |
| Smiles | [O-][N+](/C=C/c1csc2c1cccc2)=O |
| InChI | InChI=1S/C10H7NO2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-7H |
| InChIK | QGDOPMZVTCUICZ-UHFFFAOYSA-N |
| TotalMolweight | 205.237 |
| Molweight | 205.237 |
| MonoisotopicMass | 205.019749 |
| CLogP | 1.6088 |
| CLogS | -3.865 |
| H Acceptors | 3 |
| TotalSurfaceArea | 153.97 |
| Relative PSA | 0.3298 |
| PolarSurfaceArea | 74.06 |
| Druglikeness | -5.7271 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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