(1R,4S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
Formula:C8H13NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(1R,4S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol is a drug-like molecule.
| MolName | (1R,4S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol |
| MolecularFormula | C8H13NO3 |
| Smiles | [O-][N@+]1(CC[C@H]2O)[C@@H]2C(CO)=CC1 |
| InChI | InChI=1S/C8H13NO3/c10-5-6-1-3-9(12)4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-,9-/m1/s1 |
| InChIK | VUMAFSXBFDKENO-IWSPIJDZSA-N |
| TotalMolweight | 171.195 |
| Molweight | 171.195 |
| MonoisotopicMass | 171.089544 |
| CLogP | -1.4023 |
| CLogS | 1.922 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 116.12 |
| Relative PSA | 0.2723 |
| PolarSurfaceArea | 57.53 |
| Druglikeness | -2.1564 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 3 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 10 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (1R,4S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol | 2 - (1R,4S,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
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