(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Formula:C20H13NO2ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is a drug-like molecule.
| MolName | (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid |
| MolecularFormula | C20H13NO2ClF |
| Smiles | OC(c1c(CC/C2=C\c(c(F)ccc3)c3Cl)c2nc2ccccc12)=O |
| InChI | InChI=1S/C20H13ClFNO2/c21-15-5-3-6-16(22)14(15)10-11-8-9-13-18(20(24)25)12-4-1-2-7-17(12)23-19(11)13/h1-7,10H,8-9H2,(H,24,25) |
| InChIK | GCWVEUXRHJDYRU-UHFFFAOYSA-N |
| TotalMolweight | 353.779 |
| Molweight | 353.779 |
| MonoisotopicMass | 353.061884 |
| CLogP | 4.5331 |
| CLogS | -5.593 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 250.98 |
| Relative PSA | 0.14786 |
| PolarSurfaceArea | 50.19 |
| Druglikeness | -2.5276 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| 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-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid | 2 - (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
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