3-Hydroxyisobenzofuran-1(3H)-one
PubChem CID: 3804259
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| Compound Synonyms | 3-hydroxyisobenzofuran-1(3H)-one, 16859-59-9, o-Phthalaldehydic acid, hydroxyphthalide, MFCD00956142, CHEBI:495639, 3-hydroxy-1,3-dihydro-2-benzofuran-1-one, 3-Hydroxyphthalide, 1(3H)-isobenzofuranone, 3-hydroxy-, 3-hydroxy-3H-2-benzofuran-1-one, 3-hydroxy-2-benzofuran-1(3H)-one, SCHEMBL228037, CHEMBL234051, SCHEMBL18705376, JKNKNWJNCOJPLI-UHFFFAOYSA-N, 3-hydroxy-3H-isobenzofuran-1-one, 3-Hydroxybenzo[c]furan-1(3H)-one, AKOS022504694, DA-09450, DS-19761, SY270554, CS-0143440, H1754, D71106, Q27105161, 971-107-6 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C8H6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKNKNWJNCOJPLI-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -1.847 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.101 |
| Compound Name | 3-Hydroxyisobenzofuran-1(3H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 150.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5335609636363634 |
| Inchi | InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H |
| Smiles | C1=CC=C2C(=C1)C(OC2=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all