phenacyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
Formula:C26H23NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
phenacyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is a drug-like molecule.
| MolName | phenacyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate |
| MolecularFormula | C26H23NO5S |
| Smiles | O=C(COC(C(Cc1c(C2)cccc1)N2S(/C=C/c1ccccc1)(=O)=O)=O)c1ccccc1 |
| InChI | InChI=1S/C26H23NO5S/c28-25(21-11-5-2-6-12-21)19-32-26(29)24-17-22-13-7-8-14-23(22)18-27(24)33(30,31)16-15-20-9-3-1-4-10-20/h1-16,24H,17-19H2/t24-/m0/s1 |
| InChIK | GNTJAPYIXAFFSU-DEOSSOPVSA-N |
| TotalMolweight | 461.537 |
| Molweight | 461.537 |
| MonoisotopicMass | 461.129694 |
| CLogP | 3.2094 |
| CLogS | -5.454 |
| H Acceptors | 6 |
| TotalSurfaceArea | 343.94 |
| Relative PSA | 0.19832 |
| PolarSurfaceArea | 89.13 |
| Druglikeness | 4.339 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - phenacyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate | 2 - phenacyl 2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
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