4-[(Z)-2-[[(1S,5S)-5-methoxy-2-methylcyclohex-2-en-1-yl]-methylamino]ethenyl]phenol
PubChem CID: 163011136
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(Z)-2-[[(1S,5S)-5-methoxy-2-methylcyclohex-2-en-1-yl]-methylamino]ethenyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIDZUBPUXBOEDD-BUINCNPSSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.441 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.082 |
| Compound Name | 4-[(Z)-2-[[(1S,5S)-5-methoxy-2-methylcyclohex-2-en-1-yl]-methylamino]ethenyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 273.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 273.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4018312000000006 |
| Inchi | InChI=1S/C17H23NO2/c1-13-4-9-16(20-3)12-17(13)18(2)11-10-14-5-7-15(19)8-6-14/h4-8,10-11,16-17,19H,9,12H2,1-3H3/b11-10-/t16-,17-/m0/s1 |
| Smiles | CC1=CC[C@@H](C[C@@H]1N(C)/C=C\C2=CC=C(C=C2)O)OC |
| 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 Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients