Metabolite 5-aminosalicylic acid
- Name
- 5-aminosalicylic acid
- Description
- Not Available
- Structure
Structure for 5-aminosalicylic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 153.1354
Monoisotopic: 153.042593095 - Chemical Formula
- C7H7NO3
- InChI Key
- KBOPZPXVLCULAV-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
- IUPAC Name
- 5-amino-2-hydroxybenzoic acid
- SMILES
- NC1=CC(C(O)=O)=C(O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.8545263 predictedDarkChem Lite v0.1.0 [M-H]- 131.6773263 predictedDarkChem Lite v0.1.0 [M-H]- 132.0126263 predictedDarkChem Lite v0.1.0 [M-H]- 128.3325 predictedDeepCCS 1.0 (2019) [M-H]- 131.8545263 predictedDarkChem Lite v0.1.0 [M-H]- 131.6773263 predictedDarkChem Lite v0.1.0 [M-H]- 132.0126263 predictedDarkChem Lite v0.1.0 [M-H]- 128.3325 predictedDeepCCS 1.0 (2019) [M+H]+ 133.0074263 predictedDarkChem Lite v0.1.0 [M+H]+ 133.2136263 predictedDarkChem Lite v0.1.0 [M+H]+ 132.9304263 predictedDarkChem Lite v0.1.0 [M+H]+ 131.64499 predictedDeepCCS 1.0 (2019) [M+H]+ 133.0074263 predictedDarkChem Lite v0.1.0 [M+H]+ 133.2136263 predictedDarkChem Lite v0.1.0 [M+H]+ 132.9304263 predictedDarkChem Lite v0.1.0 [M+H]+ 131.64499 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.1999263 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.1872263 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.1851263 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.11731 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.1999263 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.1872263 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.1851263 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.11731 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014389
- ChemSpider
- 3933
- BindingDB
- 60918
- ChEBI
- 6775
- ChEMBL
- CHEMBL704
- ZINC
- ZINC000000001688
- PharmGKB
- PA450384
- Wikipedia
- Mesalazine
- Predicted Properties
Property Value Source Water Solubility 12.2 mg/mL ALOGPS logP 0.75 ALOGPS logP -0.29 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 2.02 Chemaxon pKa (Strongest Basic) 5.87 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 40 m3·mol-1 Chemaxon Polarizability 14.26 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon