1,2-Benzisoxazol-3(2H)-one
PubChem CID: 210830
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| Compound Synonyms | benzo[d]isoxazol-3-ol, 21725-69-9, 1,2-Benzisoxazol-3(2H)-one, 1,2-benzoxazol-3-ol, 3-Hydroxybenzisoxazole, 1,2-Benzisoxazol-3-ol, 1,2-benzoxazol-3-one, 3-Hydroxy-1,2-benzisoxazole, 1,2-Benzisoxazolin-3-one, MFCD00125030, NSC683715, CHEMBL444173, benzisoxazolone, hydroxybenzisoxazole, 9EW, 3-hydroxy benzisoxazole, benzo[d]isoxazol-3-one, 3-Hydroxybenzisoxazole, 97%, SCHEMBL468359, BDBM23166, DTXSID80176116, 1,2-Benzisoxazol-3-ol (8CI), CHEBI:194613, 2H-1,2-BENZOXAZOL-3-ONE, BBL103636, BDBM50232880, GEO-00265, STL557446, AKOS005199055, AKOS015900036, CS-W013360, NSC-683715, PS-4486, SDCCGMLS-0066198.P001, AC-26513, SY031398, DB-066611, EN300-80715, 1,2-Benzisoxazol-3(2h)-one, 1,2-Benzoxazol-3-ol, , Z1592042113, 672-845-9 |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00371, O43175, P14920 |
| Iupac Name | 1,2-benzoxazol-3-one |
| Prediction Hob | 1.0 |
| Target Id | NPT645 |
| Xlogp | 1.1 |
| Molecular Formula | C7H5NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLDQYRDCPNBPII-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.878 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.245 |
| Compound Name | 1,2-Benzisoxazol-3(2H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 135.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.032 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 135.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4021564 |
| Inchi | InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) |
| Smiles | C1=CC=C2C(=C1)C(=O)NO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all