Cadalen-15-oic acid
PubChem CID: 5325818
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| Compound Synonyms | cadalen-15-oic acid, CHEMBL445294, InChI=1/C15H16O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h4-9H,1-3H3,(H,16,17 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-8-propan-2-ylnaphthalene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWCDNPYVVGGCFN-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.933 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.811 |
| Compound Name | Cadalen-15-oic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.198398317647059 |
| Inchi | InChI=1S/C15H16O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h4-9H,1-3H3,(H,16,17) |
| Smiles | CC1=C2C=CC(=CC2=C(C=C1)C(C)C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heterotheca Grandiflora (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Heterotheca Inuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all