(3E)-3-[(2,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Formula:C20H13NO2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[(2,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is not a drug-like molecule.
| MolName | (3E)-3-[(2,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid |
| MolecularFormula | C20H13NO2Cl2 |
| Smiles | OC(c1c(CC/C2=C\c(ccc(Cl)c3)c3Cl)c2nc2ccccc12)=O |
| InChI | InChI=1S/C20H13Cl2NO2/c21-13-7-5-11(16(22)10-13)9-12-6-8-15-18(20(24)25)14-3-1-2-4-17(14)23-19(12)15/h1-5,7,9-10H,6,8H2,(H,24,25) |
| InChIK | RXUNUZLRNBSQSD-UHFFFAOYSA-N |
| TotalMolweight | 370.234 |
| Molweight | 370.234 |
| MonoisotopicMass | 369.032333 |
| CLogP | 5.0383 |
| CLogS | -6.015 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 260.05 |
| Relative PSA | 0.1427 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -1.1876 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (3E)-3-[(2,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid | 2 - (3E)-3-[(2,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
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