2-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Formula:C9H11NO3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
2-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is a drug-like molecule.
| MolName | 2-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione |
| MolecularFormula | C9H11NO3 |
| Smiles | OCN(C(C1C2CC=CC1)=O)C2=O |
| InChI | InChI=1S/C9H11NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-2,6-7,11H,3-5H2 |
| InChIK | HSHRRGMIKGDTLF-UHFFFAOYSA-N |
| TotalMolweight | 181.19 |
| Molweight | 181.19 |
| MonoisotopicMass | 181.073894 |
| CLogP | -0.324 |
| CLogS | -1.497 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 131.43 |
| Relative PSA | 0.32512 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 1.5991 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | formaldehyde aduct |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon | unknown chirality |
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1 - 2-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione | 2 - 2-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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