4-[(Z)-2-[[(1S,5S)-5-hydroxy-2-methylcyclohex-2-en-1-yl]-methylamino]ethenyl]phenol
PubChem CID: 163191122
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(Z)-2-[[(1S,5S)-5-hydroxy-2-methylcyclohex-2-en-1-yl]-methylamino]ethenyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H21NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFNAYQCGWMWAMD-VNEPOGMYSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.131 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.813 |
| Compound Name | 4-[(Z)-2-[[(1S,5S)-5-hydroxy-2-methylcyclohex-2-en-1-yl]-methylamino]ethenyl]phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 259.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 259.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.058648010526316 |
| Inchi | InChI=1S/C16H21NO2/c1-12-3-6-15(19)11-16(12)17(2)10-9-13-4-7-14(18)8-5-13/h3-5,7-10,15-16,18-19H,6,11H2,1-2H3/b10-9-/t15-,16-/m0/s1 |
| Smiles | CC1=CC[C@@H](C[C@@H]1N(C)/C=C\C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients