3-[(E)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile
Formula:C14H9N3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile is a drug-like molecule.
| MolName | 3-[(E)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile |
| MolecularFormula | C14H9N3 |
| Smiles | N#C/C(/c1cccc(C#N)c1)=C/c1ccc[nH]1 |
| InChI | InChI=1S/C14H9N3/c15-9-11-3-1-4-12(7-11)13(10-16)8-14-5-2-6-17-14/h1-8,17H |
| InChIK | VDSMINNKGNGVGT-UHFFFAOYSA-N |
| TotalMolweight | 219.246 |
| Molweight | 219.246 |
| MonoisotopicMass | 219.079647 |
| CLogP | 1.9447 |
| CLogS | -3.45 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 190.72 |
| Relative PSA | 0.21555 |
| PolarSurfaceArea | 63.37 |
| Druglikeness | -3.6943 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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