2-[(E)-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
Formula:C22H13NO3Cl2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[(E)-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid is not a drug-like molecule.
| MolName | 2-[(E)-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid |
| MolecularFormula | C22H13NO3Cl2 |
| Smiles | OC(c1cc(/C=C/c2ccc(-c(cc3)cc(Cl)c3Cl)o2)nc2ccccc12)=O |
| InChI | InChI=1S/C22H13Cl2NO3/c23-18-9-5-13(11-19(18)24)21-10-8-15(28-21)7-6-14-12-17(22(26)27)16-3-1-2-4-20(16)25-14/h1-12H,(H,26,27) |
| InChIK | WGDIKDBPJDIOHG-UHFFFAOYSA-N |
| TotalMolweight | 410.255 |
| Molweight | 410.255 |
| MonoisotopicMass | 409.027248 |
| CLogP | 5.8726 |
| CLogS | -7.427 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 297.27 |
| Relative PSA | 0.1723 |
| PolarSurfaceArea | 63.33 |
| Druglikeness | 0.84936 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid | 2 - 2-[(E)-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
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