2-(Hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol
PubChem CID: 4480505
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ZINC01531158 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C9H17NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDJSHLXEHWCLEP-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.138 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.36 |
| Compound Name | 2-(Hydroxymethyl)-6-(3-nitropropoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 267.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.095 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 267.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.4111492000000002 |
| Inchi | InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2 |
| Smiles | C(C[N+](=O)[O-])COC1C(C(C(C(O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Atropubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Miscanthus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients