(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-6-ylprop-2-enenitrile
Formula:C19H11N3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-6-ylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-6-ylprop-2-enenitrile |
| MolecularFormula | C19H11N3S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\c1cc2cccnc2cc1 |
| InChI | InChI=1S/C19H11N3S/c20-12-15(19-22-17-5-1-2-6-18(17)23-19)11-13-7-8-16-14(10-13)4-3-9-21-16/h1-11H |
| InChIK | BCVQZRJOHNVLSY-UHFFFAOYSA-N |
| TotalMolweight | 313.383 |
| Molweight | 313.383 |
| MonoisotopicMass | 313.067367 |
| CLogP | 3.6558 |
| CLogS | -4.599 |
| H Acceptors | 3 |
| TotalSurfaceArea | 242.1 |
| Relative PSA | 0.23073 |
| PolarSurfaceArea | 77.81 |
| Druglikeness | -3.0693 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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