phenacyl (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
Formula:C26H19NO3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
phenacyl (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.
| MolName | phenacyl (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate |
| MolecularFormula | C26H19NO3S |
| Smiles | O=C(COC(c1c(CC/C2=C\c3cccs3)c2nc2ccccc12)=O)c1ccccc1 |
| InChI | InChI=1S/C26H19NO3S/c28-23(17-7-2-1-3-8-17)16-30-26(29)24-20-10-4-5-11-22(20)27-25-18(12-13-21(24)25)15-19-9-6-14-31-19/h1-11,14-15H,12-13,16H2 |
| InChIK | KUJZVZOQPGRMOL-UHFFFAOYSA-N |
| TotalMolweight | 425.507 |
| Molweight | 425.507 |
| MonoisotopicMass | 425.108564 |
| CLogP | 5.0807 |
| CLogS | -6.297 |
| H Acceptors | 4 |
| TotalSurfaceArea | 320.07 |
| Relative PSA | 0.21061 |
| PolarSurfaceArea | 84.5 |
| Druglikeness | 2.6889 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - phenacyl (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - phenacyl (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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