5-Hydroxymethylisochroman-1-one
PubChem CID: 23725722
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| Compound Synonyms | 5-hydroxymethylisochroman-1-one, CHEMBL3397162 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNNSYXUCMMUSNY-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.133 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.174 |
| Compound Name | 5-Hydroxymethylisochroman-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.799897861538461 |
| Inchi | InChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2 |
| Smiles | C1COC(=O)C2=CC=CC(=C21)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all