8-[(E)-2-phenylethenyl]-7H-purin-6-amine
Formula:C13H11N5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
8-[(E)-2-phenylethenyl]-7H-purin-6-amine is a drug-like molecule.
| MolName | 8-[(E)-2-phenylethenyl]-7H-purin-6-amine |
| MolecularFormula | C13H11N5 |
| Smiles | Nc1ncnc2c1[nH]c(/C=C/c1ccccc1)n2 |
| InChI | InChI=1S/C13H11N5/c14-12-11-13(16-8-15-12)18-10(17-11)7-6-9-4-2-1-3-5-9/h1-8H,(H3,14,15,16,17,18) |
| InChIK | CGPWHCJQHWCRNO-UHFFFAOYSA-N |
| TotalMolweight | 237.265 |
| Molweight | 237.265 |
| MonoisotopicMass | 237.101445 |
| CLogP | 1.7495 |
| CLogS | -3.689 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 188.49 |
| Relative PSA | 0.32983 |
| PolarSurfaceArea | 80.48 |
| Druglikeness | 0.012656 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | 1,2-diamino-aryl |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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