3-(7H-purin-6-yl)cyclopropane-1,2-dicarboxylic acid
Formula:C10H8N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-(7H-purin-6-yl)cyclopropane-1,2-dicarboxylic acid is a drug-like molecule.
| MolName | 3-(7H-purin-6-yl)cyclopropane-1,2-dicarboxylic acid |
| MolecularFormula | C10H8N4O4 |
| Smiles | OC(C(C1C(O)=O)C1c1ncnc2c1[nH]cn2)=O |
| InChI | InChI=1S/C10H8N4O4/c15-9(16)4-3(5(4)10(17)18)6-7-8(13-1-11-6)14-2-12-7/h1-5H,(H,15,16)(H,17,18)(H,11,12,13,14) |
| InChIK | LPENGRVWBLIPMD-UHFFFAOYSA-N |
| TotalMolweight | 248.198 |
| Molweight | 248.198 |
| MonoisotopicMass | 248.054556 |
| CLogP | -1.0407 |
| CLogS | -1.919 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 165.91 |
| Relative PSA | 0.59779 |
| PolarSurfaceArea | 129.06 |
| Druglikeness | 0.82883 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
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