4,5-Dimethoxy-1,3-benzenedicarboxylic acid
PubChem CID: 12311017
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,5-Dimethoxy-1,3-benzenedicarboxylic acid, 485-38-1, Isohemipinsaure, SCHEMBL1613893, DTXSID501266161 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethoxybenzene-1,3-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C10H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXAGSQYSJIQUGD-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.802 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.751 |
| Compound Name | 4,5-Dimethoxy-1,3-benzenedicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 226.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.190041599999999 |
| Inchi | InChI=1S/C10H10O6/c1-15-7-4-5(9(11)12)3-6(10(13)14)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) |
| Smiles | COC1=CC(=CC(=C1OC)C(=O)O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients