[2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]-methylazanium
PubChem CID: 4102253
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| Topological Polar Surface Area | 77.3 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-methylazanium |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C9H14NO3+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCTWMZQNUQWSLP-UHFFFAOYSA-O |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.031 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.223 |
| Compound Name | [2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]-methylazanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.097 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 184.097 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2625714615384615 |
| Inchi | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1 |
| Smiles | C[NH2+]CC(C1=CC(=C(C=C1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Source_db:cmaup_ingredients