(3Z)-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Formula:C27H19N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid is a drug-like molecule.
| MolName | (3Z)-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid |
| MolecularFormula | C27H19N3O2S |
| Smiles | OC(c1c(CC/C2=C/c3cn(-c4ccccc4)nc3-c3cccs3)c2nc2ccccc12)=O |
| InChI | InChI=1S/C27H19N3O2S/c31-27(32)24-20-9-4-5-10-22(20)28-25-17(12-13-21(24)25)15-18-16-30(19-7-2-1-3-8-19)29-26(18)23-11-6-14-33-23/h1-11,14-16H,12-13H2,(H,31,32) |
| InChIK | BOCQQXCTFNKKGB-UHFFFAOYSA-N |
| TotalMolweight | 449.533 |
| Molweight | 449.533 |
| MonoisotopicMass | 449.119797 |
| CLogP | 4.7688 |
| CLogS | -5.977 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 332.63 |
| Relative PSA | 0.22641 |
| PolarSurfaceArea | 96.25 |
| Druglikeness | 3.2723 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (3Z)-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid | 2 - (3Z)-3-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
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