Metabolite para-aminobenzoic acid
- Name
- para-aminobenzoic acid
- Description
- Not Available
- Structure
Structure for para-aminobenzoic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 137.136
Monoisotopic: 137.047678473 - Chemical Formula
- C7H7NO2
- InChI Key
- ALYNCZNDIQEVRV-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
- IUPAC Name
- 4-aminobenzoic acid
- SMILES
- NC1=CC=C(C=C1)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.684712 predictedDarkChem Lite v0.1.0 [M-H]- 127.951212 predictedDarkChem Lite v0.1.0 [M-H]- 127.997312 predictedDarkChem Lite v0.1.0 [M-H]- 121.40838 predictedDeepCCS 1.0 (2019) [M-H]- 127.684712 predictedDarkChem Lite v0.1.0 [M-H]- 127.951212 predictedDarkChem Lite v0.1.0 [M-H]- 127.997312 predictedDarkChem Lite v0.1.0 [M-H]- 121.40838 predictedDeepCCS 1.0 (2019) [M+H]+ 128.830212 predictedDarkChem Lite v0.1.0 [M+H]+ 128.692512 predictedDarkChem Lite v0.1.0 [M+H]+ 128.786712 predictedDarkChem Lite v0.1.0 [M+H]+ 125.12633 predictedDeepCCS 1.0 (2019) [M+H]+ 128.830212 predictedDarkChem Lite v0.1.0 [M+H]+ 128.692512 predictedDarkChem Lite v0.1.0 [M+H]+ 128.786712 predictedDarkChem Lite v0.1.0 [M+H]+ 125.12633 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.668012 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.761412 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.807512 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.94817 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.668012 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.761412 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.807512 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.94817 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001392
- KEGG Compound
- C00568
- ChemSpider
- 953
- BindingDB
- 50145829
- ChEBI
- 30753
- ChEMBL
- CHEMBL542
- ZINC
- ZINC000000000920
- PDBe Ligand
- PAB
- Wikipedia
- 4-Aminobenzoic_acid
- Predicted Properties
Property Value Source Water Solubility 4.41 mg/mL ALOGPS logP 0.78 ALOGPS logP 0.8 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 4.77 Chemaxon pKa (Strongest Basic) 2.69 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.32 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.01 m3·mol-1 Chemaxon Polarizability 13.44 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