1-[(E)-3-phenylprop-2-enoyl]-2H-quinoline-2-carboxylic acid
Formula:C19H15NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(E)-3-phenylprop-2-enoyl]-2H-quinoline-2-carboxylic acid is a drug-like molecule.
| MolName | 1-[(E)-3-phenylprop-2-enoyl]-2H-quinoline-2-carboxylic acid |
| MolecularFormula | C19H15NO3 |
| Smiles | OC(C1N(C(/C=C/c2ccccc2)=O)c(cccc2)c2C=C1)=O |
| InChI | InChI=1S/C19H15NO3/c21-18(13-10-14-6-2-1-3-7-14)20-16-9-5-4-8-15(16)11-12-17(20)19(22)23/h1-13,17H,(H,22,23)/t17-/m0/s1 |
| InChIK | GEOOJLUAQZOKIJ-KRWDZBQOSA-N |
| TotalMolweight | 305.332 |
| Molweight | 305.332 |
| MonoisotopicMass | 305.105194 |
| CLogP | 2.7497 |
| CLogS | -4.081 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 237.17 |
| Relative PSA | 0.18017 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 1.0889 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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