2-[4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenoxy]acetic acid
Formula:C19H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenoxy]acetic acid |
| MolecularFormula | C19H14N2O5 |
| Smiles | [O-][N+](c1cccc2nc(/C=C/c(cc3)ccc3OCC(O)=O)ccc12)=O |
| InChI | InChI=1S/C19H14N2O5/c22-19(23)12-26-15-9-5-13(6-10-15)4-7-14-8-11-16-17(20-14)2-1-3-18(16)21(24)25/h1-11H,12H2,(H,22,23) |
| InChIK | MJRYHJASTJESDO-UHFFFAOYSA-N |
| TotalMolweight | 350.329 |
| Molweight | 350.329 |
| MonoisotopicMass | 350.090273 |
| CLogP | 2.375 |
| CLogS | -4.735 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 264.41 |
| Relative PSA | 0.29322 |
| PolarSurfaceArea | 105.24 |
| Druglikeness | -5.6316 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenoxy]acetic acid
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