Metabolite M0
- Name
- M0
- Description
- Not Available
- Structure
Structure for M0
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 329.44
Monoisotopic: 329.131825518 - Chemical Formula
- C18H21N2O2S
- InChI Key
- ROOVDZHALVSNIQ-UHFFFAOYSA-O
- InChI
- InChI=1S/C18H20N2O2S/c1-13-12-14(18(21)22)6-7-16(13)23-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3,(H,21,22)/p+1
- IUPAC Name
- 4-{2-[(4-carboxy-2-methylphenyl)sulfanyl]phenyl}piperazin-1-ium
- SMILES
- CC1=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=CC(=C1)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.1232 predictedDeepCCS 1.0 (2019) [M+H]+ 170.48119 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.57436 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- M0
- Predicted Properties
Property Value Source Water Solubility 0.00137 mg/mL ALOGPS logP 1 ALOGPS logP 1.43 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.04 Chemaxon pKa (Strongest Basic) 8.85 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 107.64 m3·mol-1 Chemaxon Polarizability 36.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon