Allantoate
PubChem CID: 5287444
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| Compound Synonyms | allantoate, DIUREIDO-ACETATE, diureidoacetate, bis(carbamoylamino)acetate, bis[(aminocarbonyl)amino]acetate, CHEBI:17536, Bis((aminocarbonyl)amino)acetate, 2,2-bis(carbamoylamino)acetate, NUCLJNSWZCHRKL-UHFFFAOYSA-M, DB04380, Q27095181 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 194.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-bis(carbamoylamino)acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C4H7N4O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUCLJNSWZCHRKL-UHFFFAOYSA-M |
| Fcsp3 | 0.25 |
| Logs | -1.281 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.722 |
| Compound Name | Allantoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.047 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 175.047 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 175.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4697687999999998 |
| Inchi | InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 |
| Smiles | C(C(=O)[O-])(NC(=O)N)NC(=O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients