2-[5-(4-aminophenoxy)pentyl]-4H-isoquinoline-1,3-dione
Formula:C20H22N2O3
Mutagenic:low
Tumorigenic:low
Reproductive Effective:none
2-[5-(4-aminophenoxy)pentyl]-4H-isoquinoline-1,3-dione is a drug-like molecule.
| MolName | 2-[5-(4-aminophenoxy)pentyl]-4H-isoquinoline-1,3-dione |
| MolecularFormula | C20H22N2O3 |
| Smiles | Nc(cc1)ccc1OCCCCCN(C(Cc1c2cccc1)=O)C2=O |
| InChI | InChI=1S/C20H22N2O3/c21-16-8-10-17(11-9-16)25-13-5-1-4-12-22-19(23)14-15-6-2-3-7-18(15)20(22)24/h2-3,6-11H,1,4-5,12-14,21H2 |
| InChIK | KVTNWMMRXWYSJY-UHFFFAOYSA-N |
| TotalMolweight | 338.406 |
| Molweight | 338.406 |
| MonoisotopicMass | 338.163043 |
| CLogP | 3.0934 |
| CLogS | -3.726 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 266.4 |
| Relative PSA | 0.20608 |
| PolarSurfaceArea | 72.63 |
| Druglikeness | -2.7354 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 2-[5-(4-aminophenoxy)pentyl]-4H-isoquinoline-1,3-dione | 2 - 2-[5-(4-aminophenoxy)pentyl]-4H-isoquinoline-1,3-dione
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