4,8,10-Trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
PubChem CID: 14607377
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8,10-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C16H11Cl3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZLYMUCKILYEEO-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -6.179 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.462 |
| Compound Name | 4,8,10-Trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 387.967 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.967 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 389.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.816731600000001 |
| Inchi | InChI=1S/C16H11Cl3O5/c1-5-4-7(22-3)10(18)15-13(5)23-14-8(16(21)24-15)6(2)9(17)12(20)11(14)19/h4,20H,1-3H3 |
| Smiles | CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)Cl)Cl)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Source_db:cmaup_ingredients