Metabolite Ritalinic acid
- Name
- Ritalinic acid
- Description
- Not Available
- Structure
Structure for Ritalinic acid
- Synonyms
- Not Available
- UNII
- GT4165RS9H
- CAS number
- Not Available
- Weight
- Average: 219.2796
Monoisotopic: 219.125928793 - Chemical Formula
- C13H17NO2
- InChI Key
- INGSNVSERUZOAK-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
- IUPAC Name
- 2-phenyl-2-(piperidin-2-yl)acetic acid
- SMILES
- OC(=O)C(C1CCCCN1)C1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.4080863 predictedDarkChem Lite v0.1.0 [M-H]- 158.4080863 predictedDarkChem Lite v0.1.0 [M-H]- 147.03032 predictedDeepCCS 1.0 (2019) [M-H]- 147.03032 predictedDeepCCS 1.0 (2019) [M+H]+ 158.9949863 predictedDarkChem Lite v0.1.0 [M+H]+ 158.9949863 predictedDarkChem Lite v0.1.0 [M+H]+ 149.42589 predictedDeepCCS 1.0 (2019) [M+H]+ 149.42589 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.4984863 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.4984863 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.72818 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.72818 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0042008
- ChemSpider
- 78360
- ChEBI
- 83481
- Wikipedia
- Ritalinic_acid
- Predicted Properties
Property Value Source Water Solubility 0.624 mg/mL ALOGPS logP -0.32 ALOGPS logP -0.36 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.73 Chemaxon pKa (Strongest Basic) 10.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 61.96 m3·mol-1 Chemaxon Polarizability 23.87 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon