BDBM36133 3-methylphenylacetate::3-tolylacetic acid
SMILES: Cc1cccc(CC([O-])=O)c1
InChI Key: InChIKey=GJMPSRSMBJLKKB-UHFFFAOYSA-M
Data: 2 ITC
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|
BDBM36127 | BDBM36133 | CHEBI PC cid PC sid | CHEBI PC cid PC sid | -2.36 | -0.491 | -1.87 | 1.73 | 6.90 | 25 | |
Japan Science and Technology Agency | J Am Chem Soc 124: 813-26 (2002) | |||||||||
BDBM11 | BDBM36133 | CHEBI KEGG MMDB PC cid PC sid PDB | CHEBI PC cid PC sid | -1.46 | 1.29 | -2.75 | 1.08 | 6.90 | 25 | |
NIST | J Phys Chem B 101: 87-100 (1997) |