(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
Formula:C18H22NO2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one |
| MolecularFormula | C18H22NO2Cl |
| Smiles | OC(CCCC1)(CC2)C1CN2C(/C=C/c(cccc1)c1Cl)=O |
| InChI | InChI=1S/C18H22ClNO2/c19-16-7-2-1-5-14(16)8-9-17(21)20-12-11-18(22)10-4-3-6-15(18)13-20/h1-2,5,7-9,15,22H,3-4,6,10-13H2 |
| InChIK | LJANJGCDCZIOID-UHFFFAOYSA-N |
| TotalMolweight | 319.831 |
| Molweight | 319.831 |
| MonoisotopicMass | 319.133906 |
| CLogP | 3.5391 |
| CLogS | -3.817 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 241.81 |
| Relative PSA | 0.12278 |
| PolarSurfaceArea | 40.54 |
| Druglikeness | -1.2921 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one | 2 - (E)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
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