(2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid
PubChem CID: 162860051
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZIQVOBBWHKQIJ-SJWGIUBASA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -2.375 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.544 |
| Compound Name | (2Z,5S,6E)-5-hydroxy-7-phenylhepta-2,6-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4006624 |
| Inchi | InChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-6,8-10,12,14H,7H2,(H,15,16)/b8-4-,10-9+/t12-/m0/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/[C@H](C/C=C\C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients