Metabolite M-I
- Name
- M-I
- Description
- Not Available
- Structure
Structure for M-I
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 346.33
Monoisotopic: 346.042356179 - Chemical Formula
- C16H11FN2O4S
- InChI Key
- WRGBMPMOLCAQAH-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H11FN2O4S/c17-14-6-2-1-5-13(14)15-8-11(16(20)21)10-19(15)24(22,23)12-4-3-7-18-9-12/h1-10H,(H,20,21)
- IUPAC Name
- 5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrole-3-carboxylic acid
- SMILES
- OC(=O)C1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0429 mg/mL ALOGPS logP 1.82 ALOGPS logP 2.13 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.53 Chemaxon pKa (Strongest Basic) 1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.26 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 84.17 m3·mol-1 Chemaxon Polarizability 31.71 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