4-Hydroxy-2,3-Dimethoxybenzaldehyde
PubChem CID: 21954089
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| Compound Synonyms | 4-hydroxy-2,3-dimethoxybenzaldehyde, 69471-05-2, Benzaldehyde, 4-hydroxy-2,3-dimethoxy-, DTXSID90620690, dimethoxy-4-hydroxybenzaldehyde, CHEMBL454267, SCHEMBL1003414, DTXCID20571444, DB-128969 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2,3-dimethoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C9H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMWYSWXWDNMUIX-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.768 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.232 |
| Compound Name | 4-Hydroxy-2,3-Dimethoxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3839234615384615 |
| Inchi | InChI=1S/C9H10O4/c1-12-8-6(5-10)3-4-7(11)9(8)13-2/h3-5,11H,1-2H3 |
| Smiles | COC1=C(C=CC(=C1OC)O)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Eranthemum Pulchellum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Phyllodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all