(E)-3-(5-nitrothiophen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
Formula:C12H7N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-nitrothiophen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(5-nitrothiophen-3-yl)-2-pyridin-2-ylsulfonylprop-2-enenitrile |
| MolecularFormula | C12H7N3O4S2 |
| Smiles | N#C/C(/S(c1ncccc1)(=O)=O)=C\c1csc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C12H7N3O4S2/c13-7-10(5-9-6-12(15(16)17)20-8-9)21(18,19)11-3-1-2-4-14-11/h1-6,8H |
| InChIK | DTXYTKGWVIXIAR-UHFFFAOYSA-N |
| TotalMolweight | 321.337 |
| Molweight | 321.337 |
| MonoisotopicMass | 320.987797 |
| CLogP | 0.5584 |
| CLogS | -3.721 |
| H Acceptors | 7 |
| TotalSurfaceArea | 226.39 |
| Relative PSA | 0.4589 |
| PolarSurfaceArea | 153.26 |
| Druglikeness | -9.3448 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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