(Z)-4-[4-(difluoromethoxy)phenyl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid
Formula:C20H13NO4F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(Z)-4-[4-(difluoromethoxy)phenyl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid is a drug-like molecule.
| MolName | (Z)-4-[4-(difluoromethoxy)phenyl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid |
| MolecularFormula | C20H13NO4F2 |
| Smiles | OC(C(/C(/c1nc2ccccc2cc1)=C\c(cc1)ccc1OC(F)F)=O)=O |
| InChI | InChI=1S/C20H13F2NO4/c21-20(22)27-14-8-5-12(6-9-14)11-15(18(24)19(25)26)17-10-7-13-3-1-2-4-16(13)23-17/h1-11,20H,(H,25,26) |
| InChIK | JLKAWADELWEAGT-UHFFFAOYSA-N |
| TotalMolweight | 369.322 |
| Molweight | 369.322 |
| MonoisotopicMass | 369.081265 |
| CLogP | 2.7515 |
| CLogS | -4.23 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 268.14 |
| Relative PSA | 0.22432 |
| PolarSurfaceArea | 76.49 |
| Druglikeness | -9.2055 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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