2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-5-nitroquinoline
Formula:C19H14N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-5-nitroquinoline is a drug-like molecule.
| MolName | 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-5-nitroquinoline |
| MolecularFormula | C19H14N2O4 |
| Smiles | [O-][N+](c1cccc2nc(/C=C/c(cc3)cc4c3OCCO4)ccc12)=O |
| InChI | InChI=1S/C19H14N2O4/c22-21(23)17-3-1-2-16-15(17)8-7-14(20-16)6-4-13-5-9-18-19(12-13)25-11-10-24-18/h1-9,12H,10-11H2 |
| InChIK | ZRRUVVQYKKTXRI-UHFFFAOYSA-N |
| TotalMolweight | 334.33 |
| Molweight | 334.33 |
| MonoisotopicMass | 334.095358 |
| CLogP | 3.2938 |
| CLogS | -5.124 |
| H Acceptors | 6 |
| TotalSurfaceArea | 250.57 |
| Relative PSA | 0.245 |
| PolarSurfaceArea | 77.17 |
| Druglikeness | -13.62 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-5-nitroquinoline | 2 - 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-5-nitroquinoline
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