[2-(4-nitrophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
Formula:C22H14N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(4-nitrophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is a drug-like molecule.
| MolName | [2-(4-nitrophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate |
| MolecularFormula | C22H14N2O5S |
| Smiles | [O-][N+](c(cc1)ccc1C(COC(c1cc(-c2cccs2)nc2ccccc12)=O)=O)=O |
| InChI | InChI=1S/C22H14N2O5S/c25-20(14-7-9-15(10-8-14)24(27)28)13-29-22(26)17-12-19(21-6-3-11-30-21)23-18-5-2-1-4-16(17)18/h1-12H,13H2 |
| InChIK | LCAFZKLPQFWFAO-UHFFFAOYSA-N |
| TotalMolweight | 418.428 |
| Molweight | 418.428 |
| MonoisotopicMass | 418.062343 |
| CLogP | 3.7006 |
| CLogS | -6.238 |
| H Acceptors | 7 |
| TotalSurfaceArea | 305.01 |
| Relative PSA | 0.32074 |
| PolarSurfaceArea | 130.32 |
| Druglikeness | -1.4221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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