(1R)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-phenylethanol
Formula:C21H23NOBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1R)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-phenylethanol is a drug-like molecule.
| MolName | (1R)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-phenylethanol |
| MolecularFormula | C21H23NOBr |
| Smiles | O[C@@H](C[NH+](CC1)CC=C1/C=C/c(cc1)ccc1Br)c1ccccc1 |
| InChI | InChI=1S/C21H22BrNO/c22-20-10-8-17(9-11-20)6-7-18-12-14-23(15-13-18)16-21(24)19-4-2-1-3-5-19/h1-12,21,24H,13-16H2/p+1/t21-/m0/s1 |
| InChIK | VABIWRWPHBKECP-NRFANRHFSA-O |
| TotalMolweight | 385.324 |
| Molweight | 385.324 |
| MonoisotopicMass | 384.0963 |
| CLogP | 2.3288 |
| CLogS | -3.92 |
| H Acceptors | 2 |
| H Donors | 2 |
| TotalSurfaceArea | 287.59 |
| Relative PSA | 0.10671 |
| PolarSurfaceArea | 24.67 |
| Druglikeness | -2.35 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (1R)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-phenylethanol | 2 - (1R)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-1,2,3,6-tetrahydropyridin-1-ium-1-yl]-1-phenylethanol
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