(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
Formula:C7H4N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile |
| MolecularFormula | C7H4N2O2S |
| Smiles | N#C/C=C/c1ccc([N+]([O-])=O)s1 |
| InChI | InChI=1S/C7H4N2O2S/c8-5-1-2-6-3-4-7(12-6)9(10)11/h1-4H |
| InChIK | JVIYUYUAYBNEQU-UHFFFAOYSA-N |
| TotalMolweight | 180.187 |
| Molweight | 180.187 |
| MonoisotopicMass | 179.999348 |
| CLogP | 1.1304 |
| CLogS | -3.292 |
| H Acceptors | 4 |
| TotalSurfaceArea | 141.08 |
| Relative PSA | 0.45605 |
| PolarSurfaceArea | 97.85 |
| Druglikeness | -8.619 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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