(2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol
PubChem CID: 162852982
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| Topological Polar Surface Area | 86.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C9H14N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIUSNPVZHFRLAJ-IUCAKERBSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.512 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.36 |
| Compound Name | (2S,3S)-4-(3-methylpyrazin-2-yl)butane-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.21491925714285726 |
| Inchi | InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3/t8-,9-/m0/s1 |
| Smiles | CC1=NC=CN=C1C[C@@H]([C@H](CO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients