2-[(E)-2-(3-phenyl-5,6,7,8-tetrahydroisochromen-2-ium-1-yl)ethenyl]phenol
Formula:C23H21O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-2-(3-phenyl-5,6,7,8-tetrahydroisochromen-2-ium-1-yl)ethenyl]phenol is not a drug-like molecule.
| MolName | 2-[(E)-2-(3-phenyl-5,6,7,8-tetrahydroisochromen-2-ium-1-yl)ethenyl]phenol |
| MolecularFormula | C23H21O2 |
| Smiles | Oc1c(/C=C/c2c(CCCC3)c3cc(-c3ccccc3)[o+]2)cccc1 |
| InChI | InChI=1S/C23H20O2/c24-21-13-7-5-8-17(21)14-15-22-20-12-6-4-11-19(20)16-23(25-22)18-9-2-1-3-10-18/h1-3,5,7-10,13-16H,4,6,11-12H2/p+1 |
| InChIK | ARWYBLQNQBZIKS-UHFFFAOYSA-O |
| TotalMolweight | 329.418 |
| Molweight | 329.418 |
| MonoisotopicMass | 329.154155 |
| CLogP | 5.1217 |
| CLogS | -6.189 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 254.96 |
| Relative PSA | 0.051381 |
| PolarSurfaceArea | 20.23 |
| Druglikeness | -11.047 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | pyrylium |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 2-[(E)-2-(3-phenyl-5,6,7,8-tetrahydroisochromen-2-ium-1-yl)ethenyl]phenol | 2 - 2-[(E)-2-(3-phenyl-5,6,7,8-tetrahydroisochromen-2-ium-1-yl)ethenyl]phenol
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