1,2-Dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-3-ol
PubChem CID: 127042593
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3746657, 1,2-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-3-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 | 1,2-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLYDXVAUIHXBIB-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.426 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.312 |
| Compound Name | 1,2-Dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-3-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/c1-18-15-12(17)9-11-8-7-10-5-3-4-6-13(10)20-14(11)16(15)19-2/h3-6,9,17H,7-8H2,1-2H3 |
| Smiles | COC1=C(C=C2CCC3=CC=CC=C3OC2=C1OC)O |
| 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