3,5-Dimethoxybenzoic Acid
PubChem CID: 14332
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| Compound Synonyms | 3,5-DIMETHOXYBENZOIC ACID, 1132-21-4, Benzoic acid, 3,5-dimethoxy-, MFCD00002502, UNII-38MY78ECKK, NSC 8514, 3,5-dimethoxy benzoic acid, 38MY78ECKK, NSC 43744, NSC-8514, EINECS 214-473-8, NSC-43744, 3,5-dimethoxy-benzoic acid, AI3-52341, DTXSID3061550, CHEBI:142601, 3,5-DimethoxybenzoicAcid, 35-Dimethoxybenzoate, 35-Dimethoxybenzoic acid, Benzoic acid, 3,5dimethoxy, SCHEMBL503889, CHEMBL488610, DTXCID2033318, NSC8514, 3,5-Dimethoxybenzoic acid, 97%, NSC43744, BDBM50494898, STK297833, AKOS000119533, AB00230, AC-7307, BS-3988, CS-W001251, FD00304, HY-W001251, PD158230, SY005660, D1534, NS00015784, EN300-20119, AK-968/40724491, Q27256795, F3098-1920, Z104476958, 214-473-8 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O42713 |
| Iupac Name | 3,5-dimethoxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C9H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWPZKOJSYQZABD-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.301 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.995 |
| Compound Name | 3,5-Dimethoxybenzoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4927234615384615 |
| Inchi | InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11) |
| Smiles | COC1=CC(=CC(=C1)C(=O)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all