Q420894
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| Name | Methyl anthranilate |
| Wikidata | Q420894 |
| Mol. formula | C8H9NO2 |
| CAS registry number | - |
| Mol. weight | 151.1629 |
Representations
| Temporary LOTUS id | LTS0069354 |
| Name | Methyl anthranilate |
| Canonical SMILES | COC(=O)c1ccccc1N |
| 2D SMILES | COC(=O)c1ccccc1N |
| IUPAC name | methyl 2-aminobenzoate |
| InChI | InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 |
| InChIKey | VAMXMNNIEUEQDV-UHFFFAOYSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | c1ccccc1 |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| Alkaloids | Anthranilic acid alkaloids | Anthranillic acid derivatives |
Molecular Properties
| Total atom number | 20 |
| 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 | 1.01 |
| Alogp | 0.94 |
| Alogp2 | 0.88 |
| Apol | 22.7851 |
| Bpol | 12.0529 |
| EccentricConnectivityIndexDescriptor | 99 |
| FmfDescriptor | 0.5455 |
| Fsp3 | 0.125 |
| FragmentComplexityDescriptor | 290.03 |
| PetitjeanNumber | 0.5 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 152 |
| Xlogp | 1.57 |
| ZagrebIndex | 50 |
| TopoPSA | 52.32 |
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