1-(3-indolyl)-2R,3-dihydroxypropan-1-one
PubChem CID: 129904718
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| Compound Synonyms | 1-(3-indolyl)-2R,3-dihydroxypropan-1-one, (2R)-2,3-dihydroxy-1-(1H-indol-3-yl)propan-1-one, CHEBI:198637 |
|---|---|
| Topological Polar Surface Area | 73.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2,3-dihydroxy-1-(1H-indol-3-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C11H11NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGCMIDOKJLDHEZ-SNVBAGLBSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.135 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.497 |
| Compound Name | 1-(3-indolyl)-2R,3-dihydroxypropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 205.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6292205999999998 |
| Inchi | InChI=1S/C11H11NO3/c13-6-10(14)11(15)8-5-12-9-4-2-1-3-7(8)9/h1-5,10,12-14H,6H2/t10-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C(=O)[C@@H](CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients