9-(2-Aminoethyl)-6-methoxy-1,2,3,4,5-benzopentathiepin-7-ol
PubChem CID: 10471582
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| Compound Synonyms | CHEMBL4277552 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 247.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(2-aminoethyl)-6-methoxy-1,2,3,4,5-benzopentathiepin-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C9H11NO2S5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQAHCFFHBFQTRE-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.715 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.108 |
| Compound Name | 9-(2-Aminoethyl)-6-methoxy-1,2,3,4,5-benzopentathiepin-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.939 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.939 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 325.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4082438705882354 |
| Inchi | InChI=1S/C9H11NO2S5/c1-12-7-6(11)4-5(2-3-10)8-9(7)14-16-17-15-13-8/h4,11H,2-3,10H2,1H3 |
| Smiles | COC1=C(C=C(C2=C1SSSSS2)CCN)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saccharum Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients