(Z)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enenitrile
Formula:C13H8N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-(5-nitrothiophen-2-yl)-2-phenylprop-2-enenitrile |
| MolecularFormula | C13H8N2O2S |
| Smiles | N#C/C(/c1ccccc1)=C\c1ccc([N+]([O-])=O)s1 |
| InChI | InChI=1S/C13H8N2O2S/c14-9-11(10-4-2-1-3-5-10)8-12-6-7-13(18-12)15(16)17/h1-8H |
| InChIK | LCXAMVDWANKZQY-UHFFFAOYSA-N |
| TotalMolweight | 256.285 |
| Molweight | 256.285 |
| MonoisotopicMass | 256.030648 |
| CLogP | 2.4672 |
| CLogS | -4.249 |
| H Acceptors | 4 |
| TotalSurfaceArea | 199.05 |
| Relative PSA | 0.32324 |
| PolarSurfaceArea | 97.85 |
| Druglikeness | -8.5611 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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