4-Carboxy-3-methyl-phenolate
PubChem CID: 54678414
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| Compound Synonyms | 4-carboxy-3-methylphenolate, 4-carboxy-3-methyl-phenolate, CHEBI:165213 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-carboxy-3-methylphenolate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C8H7O3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBMFSGOFUHEVNP-UHFFFAOYSA-M |
| Fcsp3 | 0.125 |
| Logs | -1.677 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.942 |
| Compound Name | 4-Carboxy-3-methyl-phenolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 151.04 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 151.04 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 151.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0408105636363634 |
| Inchi | InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 |
| Smiles | CC1=C(C=CC(=C1)[O-])C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all