5-(2-Aminoethyl)-1,2-benzene-3,4,6-d3-diol
PubChem CID: 11993858
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| Compound Synonyms | 5-(2-Aminoethyl)-1,2-benzene-3,4,6-d3-diol, 81587-00-0, 2-(3,4-dihydroxyphenyl-d3)ethylamine, DTXSID701264854 |
|---|---|
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-aminoethyl)-3,5,6-trideuteriobenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C8H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYFYYTLLBUKUHU-FYFKOAPZSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.247 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.186 |
| Compound Name | 5-(2-Aminoethyl)-1,2-benzene-3,4,6-d3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.098 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 156.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.46267205670716366 |
| Inchi | InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i1D,2D,5D |
| Smiles | [2H]C1=C(C(=C(C(=C1CCN)[2H])O)O)[2H] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mucuna Birdwoodiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients