4-[(E)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
Formula:C20H11N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(E)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-1-cyano-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]benzonitrile |
| MolecularFormula | C20H11N3O3 |
| Smiles | N#C/C(/c(cc1)ccc1C#N)=C/c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H11N3O3/c21-12-14-1-3-15(4-2-14)17(13-22)11-19-9-10-20(26-19)16-5-7-18(8-6-16)23(24)25/h1-11H |
| InChIK | LNDTWLOSCABAHZ-UHFFFAOYSA-N |
| TotalMolweight | 341.325 |
| Molweight | 341.325 |
| MonoisotopicMass | 341.080042 |
| CLogP | 3.1855 |
| CLogS | -6.322 |
| H Acceptors | 6 |
| TotalSurfaceArea | 274.27 |
| Relative PSA | 0.26124 |
| PolarSurfaceArea | 106.54 |
| Druglikeness | -8.6596 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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