2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
Formula:C18H12NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol is a drug-like molecule.
| MolName | 2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol |
| MolecularFormula | C18H12NO3Br |
| Smiles | Oc1c2nc(/C=C/c(cc3OCOc3c3)c3Br)ccc2ccc1 |
| InChI | InChI=1S/C18H12BrNO3/c19-14-9-17-16(22-10-23-17)8-12(14)5-7-13-6-4-11-2-1-3-15(21)18(11)20-13/h1-9,21H,10H2 |
| InChIK | BTSZPGWVNYIRDI-UHFFFAOYSA-N |
| TotalMolweight | 370.201 |
| Molweight | 370.201 |
| MonoisotopicMass | 369.000055 |
| CLogP | 4.7275 |
| CLogS | -5.731 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 238.12 |
| Relative PSA | 0.18507 |
| PolarSurfaceArea | 51.58 |
| Druglikeness | -3.1683 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol | 2 - 2-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]quinolin-8-ol
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