1-Ethenyl-7-hydroxy-8-methyl-9,10-dihydrophenanthrene-2-carboxylic acid
PubChem CID: 155541607
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| Compound Synonyms | CHEMBL4519013, BDBM50537497 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-7-hydroxy-8-methyl-9,10-dihydrophenanthrene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT669, NPT665 |
| Xlogp | 4.2 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXFNKGVIAHRGBI-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.525 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.507 |
| Compound Name | 1-Ethenyl-7-hydroxy-8-methyl-9,10-dihydrophenanthrene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.483359742857142 |
| Inchi | InChI=1S/C18H16O3/c1-3-11-13-5-4-12-10(2)17(19)9-8-14(12)15(13)6-7-16(11)18(20)21/h3,6-9,19H,1,4-5H2,2H3,(H,20,21) |
| Smiles | CC1=C(C=CC2=C1CCC3=C2C=CC(=C3C=C)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients