6-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminohexane-1,2,3,4,5-pentol
Formula:C23H24N2O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
6-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminohexane-1,2,3,4,5-pentol is a drug-like molecule.
| MolName | 6-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminohexane-1,2,3,4,5-pentol |
| MolecularFormula | C23H24N2O5 |
| Smiles | OCC(C(C(C(/C=N/c1ccc(/C=C/c2ccnc3ccccc23)cc1)O)O)O)O |
| InChI | InChI=1S/C23H24N2O5/c26-14-21(28)23(30)22(29)20(27)13-25-17-9-6-15(7-10-17)5-8-16-11-12-24-19-4-2-1-3-18(16)19/h1-13,20-23,26-30H,14H2 |
| InChIK | KEHJMTZZVXLHOZ-UHFFFAOYSA-N |
| TotalMolweight | 408.453 |
| Molweight | 408.453 |
| MonoisotopicMass | 408.168523 |
| CLogP | 0.6054 |
| CLogS | -3.729 |
| H Acceptors | 7 |
| H Donors | 5 |
| TotalSurfaceArea | 313.15 |
| Relative PSA | 0.28095 |
| PolarSurfaceArea | 126.4 |
| Druglikeness | 1.0609 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
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