2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-quinolin-4-one
Formula:C17H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-quinolin-4-one is a drug-like molecule.
| MolName | 2-[(E)-2-(4-nitrophenyl)ethenyl]-1H-quinolin-4-one |
| MolecularFormula | C17H12N2O3 |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc2c3cccc2)=CC3=O)cc1)=O |
| InChI | InChI=1S/C17H12N2O3/c20-17-11-13(18-16-4-2-1-3-15(16)17)8-5-12-6-9-14(10-7-12)19(21)22/h1-11H,(H,18,20) |
| InChIK | HJGKQMBZGZIVMB-UHFFFAOYSA-N |
| TotalMolweight | 292.293 |
| Molweight | 292.293 |
| MonoisotopicMass | 292.084793 |
| CLogP | 2.3793 |
| CLogS | -4.956 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 223.61 |
| Relative PSA | 0.24561 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -3.5918 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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