2,3-Dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-1-ol
PubChem CID: 127040590
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| Compound Synonyms | CHEMBL3746230, 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-1-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDHYHYLHDFYZCH-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.191 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.136 |
| Compound Name | 2,3-Dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9381599999999994 |
| Inchi | InChI=1S/C16H16O4/c1-18-13-9-11-8-7-10-5-3-4-6-12(10)20-15(11)14(17)16(13)19-2/h3-6,9,17H,7-8H2,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)CCC3=CC=CC=C3O2)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients