(E)-4-[(6-bromoquinolin-8-yl)amino]-4-oxobut-2-enoic acid
Formula:C13H9N2O3Br
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
(E)-4-[(6-bromoquinolin-8-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-[(6-bromoquinolin-8-yl)amino]-4-oxobut-2-enoic acid |
| MolecularFormula | C13H9N2O3Br |
| Smiles | OC(/C=C/C(Nc1cc(Br)cc2cccnc12)=O)=O |
| InChI | InChI=1S/C13H9BrN2O3/c14-9-6-8-2-1-5-15-13(8)10(7-9)16-11(17)3-4-12(18)19/h1-7H,(H,16,17)(H,18,19) |
| InChIK | HYOQUGUCUQPYCU-UHFFFAOYSA-N |
| TotalMolweight | 321.129 |
| Molweight | 321.129 |
| MonoisotopicMass | 319.979654 |
| CLogP | 1.7848 |
| CLogS | -3.285 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 205.06 |
| Relative PSA | 0.30045 |
| PolarSurfaceArea | 79.29 |
| Druglikeness | -0.65225 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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