2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylic acid
Formula:C18H12NO2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylic acid is a drug-like molecule.
| MolName | 2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylic acid |
| MolecularFormula | C18H12NO2Br |
| Smiles | OC(c1cc(/C=C/c2cccc(Br)c2)nc2ccccc12)=O |
| InChI | InChI=1S/C18H12BrNO2/c19-13-5-3-4-12(10-13)8-9-14-11-16(18(21)22)15-6-1-2-7-17(15)20-14/h1-11H,(H,21,22) |
| InChIK | QMXISLXPOBXWQW-UHFFFAOYSA-N |
| TotalMolweight | 354.202 |
| Molweight | 354.202 |
| MonoisotopicMass | 353.00514 |
| CLogP | 4.4469 |
| CLogS | -5.329 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 235.61 |
| Relative PSA | 0.15751 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -3.0005 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylic acid | 2 - 2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylic acid
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