Q72437390
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| Name | 4-allylpyrocatechol |
| Wikidata | Q72437390 |
| Mol. formula | C9H10O2 |
| CAS registry number | - |
| Mol. weight | 150.1748 |
Representations
| Temporary LOTUS id | LTS0106385 |
| Name | 4-allylpyrocatechol |
| Canonical SMILES | C=CCc1ccc(O)c(O)c1 |
| 2D SMILES | C=CCc1ccc(O)c(O)c1 |
| IUPAC name | 4-(prop-2-en-1-yl)benzene-1,2-diol |
| InChI | InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2 |
| InChIKey | FHEHIXJLCWUPCZ-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | c1ccccc1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Shikimates and Phenylpropanoids | Phenylpropanoids (C6-C3) | Cinnamic acids and derivatives |
Molecular Properties
| Total atom number | 21 |
| Heavy atom number | 11 |
| Bond count | 11 |
| Number of carbons | 9 |
| Minimal number of rings | 1 |
| Maximal number of rings | 1 |
Molecular Descriptors
| NP-likeness score | 1 |
| Alogp | 2.3 |
| Alogp2 | 5.3 |
| Apol | 24.1119 |
| Bpol | 10.9321 |
| EccentricConnectivityIndexDescriptor | 113 |
| FmfDescriptor | 0.5455 |
| Fsp3 | 0.1111 |
| FragmentComplexityDescriptor | 331.02 |
| PetitjeanNumber | 0.4286 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 160 |
| Xlogp | 2.664 |
| ZagrebIndex | 50 |
| TopoPSA | 40.46 |
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