2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-one
Formula:C16H21NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-one is a drug-like molecule.
| MolName | 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclohexan-1-one |
| MolecularFormula | C16H21NO |
| Smiles | O=C1C(CN(CC2)Cc3c2cccc3)CCCC1 |
| InChI | InChI=1S/C16H21NO/c18-16-8-4-3-7-15(16)12-17-10-9-13-5-1-2-6-14(13)11-17/h1-2,5-6,15H,3-4,7-12H2/t15-/m1/s1 |
| InChIK | AQIVSOKZAAWVIP-OAHLLOKOSA-N |
| TotalMolweight | 243.349 |
| Molweight | 243.349 |
| MonoisotopicMass | 243.162314 |
| CLogP | 2.4203 |
| CLogS | -2.757 |
| H Acceptors | 2 |
| TotalSurfaceArea | 196.89 |
| Relative PSA | 0.08426 |
| PolarSurfaceArea | 20.31 |
| Druglikeness | -4.7415 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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