CNP0611641.0
CNP0611641.0 · C11H14O2 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0611641.0 |
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| InChIKey | KPUCACGWLYWKKD-UHFFFAOYSA-N |
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| InChI | InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 |
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| SMILES | CCC(OC(C)=O)C1=CC=CC=C1 |
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Properties
| Molecular Formula | C11H14O2 |
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| Molecular Weight | 178.23 |
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| Exact Mass | 178.09938 |
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| Log P (ALogP) | 2.70 |
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| TPSA | 26.30 |
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| H-Bond Donors / Acceptors | 0 / 2 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.67 |
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| NP-likeness | 0.35 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | |
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| Chemical Class | |
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| Chemical Subclass | |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
