[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
Formula:C26H18N3O6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is a drug-like molecule.
| MolName | [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate |
| MolecularFormula | C26H18N3O6F |
| Smiles | [O-][N+](c(cc(cc1)F)c1NC(COC(c1c(CC/C2=C\c3ccco3)c2nc2ccccc12)=O)=O)=O |
| InChI | InChI=1S/C26H18FN3O6/c27-16-8-10-21(22(13-16)30(33)34)28-23(31)14-36-26(32)24-18-5-1-2-6-20(18)29-25-15(7-9-19(24)25)12-17-4-3-11-35-17/h1-6,8,10-13H,7,9,14H2,(H,28,31) |
| InChIK | XCLNOBHDUYZYBG-UHFFFAOYSA-N |
| TotalMolweight | 487.442 |
| Molweight | 487.442 |
| MonoisotopicMass | 487.117965 |
| CLogP | 3.4145 |
| CLogS | -6.401 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 355.3 |
| Relative PSA | 0.29001 |
| PolarSurfaceArea | 127.25 |
| Druglikeness | -4.718 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate | 2 - [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
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