Q82224622
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| Name | 3-hydroxy-5-methoxybenzaldehyde |
| Wikidata | Q82224622 |
| Mol. formula | C8H8O3 |
| CAS registry number | - |
| Mol. weight | 152.1476 |
Representations
| Temporary LOTUS id | LTS0201433 |
| Name | 3-hydroxy-5-methoxybenzaldehyde |
| Canonical SMILES | COc1cc(O)cc(C=O)c1 |
| 2D SMILES | COc1cc(O)cc(C=O)c1 |
| IUPAC name | 3-hydroxy-5-methoxybenzaldehyde |
| InChI | InChI=1S/C8H8O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-5,10H,1H3 |
| InChIKey | FGQOOHJZONJGDT-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | c1ccccc1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Shikimates and Phenylpropanoids | - | - |
Molecular Properties
| Total atom number | 19 |
| Heavy atom number | 11 |
| Bond count | 11 |
| Number of carbons | 8 |
| Minimal number of rings | 1 |
| Maximal number of rings | 1 |
Molecular Descriptors
| NP-likeness score | 1 |
| Alogp | 1.31 |
| Alogp2 | 1.7 |
| Apol | 21.8203 |
| Bpol | 11.6197 |
| EccentricConnectivityIndexDescriptor | 101 |
| FmfDescriptor | 0.5455 |
| Fsp3 | 0.125 |
| FragmentComplexityDescriptor | 251.03 |
| PetitjeanNumber | 0.3333 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 154 |
| Xlogp | 1.227 |
| ZagrebIndex | 50 |
| TopoPSA | 46.53 |
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