Metabolite 4-chloro-5-sulfamoylanthranilic acid
- Name
- 4-chloro-5-sulfamoylanthranilic acid
- Description
- Not Available
- Structure
Structure for 4-chloro-5-sulfamoylanthranilic acid
- Synonyms
- Not Available
- UNII
- CQE8131SF0
- CAS number
- Not Available
- Weight
- Average: 250.659
Monoisotopic: 249.981505119 - Chemical Formula
- C7H7ClN2O4S
- InChI Key
- QQLJBZFXGDHSRU-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
- IUPAC Name
- 2-amino-4-chloro-5-sulfamoylbenzoic acid
- SMILES
- NC1=CC(Cl)=C(C=C1C(O)=O)S(N)(=O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.1775701 predictedDarkChem Lite v0.1.0 [M-H]- 146.40547 predictedDeepCCS 1.0 (2019) [M+H]+ 152.4619701 predictedDarkChem Lite v0.1.0 [M+H]+ 148.76347 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.7025701 predictedDarkChem Lite v0.1.0 [M+Na]+ 154.99254 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060761
- ChemSpider
- 68992
- ChEBI
- 143338
- ZINC
- ZINC000005783849
- Predicted Properties
Property Value Source Water Solubility 2.99 mg/mL ALOGPS logP 0.92 ALOGPS logP 0.66 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 4.38 Chemaxon pKa (Strongest Basic) -0.27 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 123.48 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.98 m3·mol-1 Chemaxon Polarizability 21.28 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon