4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]benzonitrile
Formula:C18H11N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]benzonitrile |
| MolecularFormula | C18H11N3O2 |
| Smiles | N#Cc1ccc(/C=C/c2ccc3c([N+]([O-])=O)cccc3n2)cc1 |
| InChI | InChI=1S/C18H11N3O2/c19-12-14-6-4-13(5-7-14)8-9-15-10-11-16-17(20-15)2-1-3-18(16)21(22)23/h1-11H |
| InChIK | WMJGDNCODOAGMM-UHFFFAOYSA-N |
| TotalMolweight | 301.304 |
| Molweight | 301.304 |
| MonoisotopicMass | 301.085127 |
| CLogP | 3.1506 |
| CLogS | -5.715 |
| H Acceptors | 5 |
| TotalSurfaceArea | 238.26 |
| Relative PSA | 0.23063 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | -10.941 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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