2,3,4,5-Tetrahydro-1-benzoxepin-3-ol
PubChem CID: 596274
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3,4,5-Tetrahydro-1-benzoxepin-3-ol, 38824-30-5, DTXSID70344367, 1-Benzoxepin-3-ol, 2,3,4,5-tetrahydro-, DTXCID30295442, DEOPESDQXGFICL-UHFFFAOYSA-N, 2,3,4,5-Tetrahydro-1-benzoxepin-3-ol # |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4,5-tetrahydro-1-benzoxepin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEOPESDQXGFICL-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.227 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.872 |
| Compound Name | 2,3,4,5-Tetrahydro-1-benzoxepin-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4124648 |
| Inchi | InChI=1S/C10H12O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4,9,11H,5-7H2 |
| Smiles | C1CC2=CC=CC=C2OCC1O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients