7H-purin-6-ylmethyl thiocyanate
Formula:C7H5N5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
7H-purin-6-ylmethyl thiocyanate is a drug-like molecule.
| MolName | 7H-purin-6-ylmethyl thiocyanate |
| MolecularFormula | C7H5N5S |
| Smiles | N#CSCc1ncnc2c1[nH]cn2 |
| InChI | InChI=1S/C7H5N5S/c8-2-13-1-5-6-7(11-3-9-5)12-4-10-6/h3-4H,1H2,(H,9,10,11,12) |
| InChIK | GEWKQNVKDYYVKQ-UHFFFAOYSA-N |
| TotalMolweight | 191.218 |
| Molweight | 191.218 |
| MonoisotopicMass | 191.026565 |
| CLogP | 0.2179 |
| CLogS | -2.545 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 146.67 |
| Relative PSA | 0.53147 |
| PolarSurfaceArea | 103.55 |
| Druglikeness | -3.4595 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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