5,6,7-Trimethoxy-1-indanone
PubChem CID: 610210
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| Compound Synonyms | 5,6,7-Trimethoxy-1-indanone, 5,6,7-trimethoxy-2,3-dihydroinden-1-one, Maybridge1_004149, MLS000859046, 5,6,7-trimethoxyindan-1-one, SCHEMBL6378725, CHEMBL1892020, HMS553E15, HMS2781J12, AKOS010641412, CCG-252036, SMR000459225, 5,6,7-trimethoxy-2,3-dihydro-1H-inden-1-one, BRD-K24357647-001-08-3 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P39748, Q99700, P27695 |
| Iupac Name | 5,6,7-trimethoxy-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQMRLYSXCICRFW-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.72 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.808 |
| Compound Name | 5,6,7-Trimethoxy-1-indanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.292788 |
| Inchi | InChI=1S/C12H14O4/c1-14-9-6-7-4-5-8(13)10(7)12(16-3)11(9)15-2/h6H,4-5H2,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)CCC2=O)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all