(2S,4S)-4-amino-2-hydroxybutane-1,2,4-tricarboxylic acid
PubChem CID: 162913227
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 289.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4S)-4-amino-2-hydroxybutane-1,2,4-tricarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.7 |
| Molecular Formula | C7H11NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJJRSWKONYBDFQ-NOWQDGDBSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.18 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.947 |
| Compound Name | (2S,4S)-4-amino-2-hydroxybutane-1,2,4-tricarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 221.054 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.054 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 221.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.1709770000000006 |
| Inchi | InChI=1S/C7H11NO7/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h3,15H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,7-/m0/s1 |
| Smiles | C([C@@H](C(=O)O)N)[C@](CC(=O)O)(C(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haplophyllum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients