Metabolite secondary metabolite of vemurafenib
- Name
- secondary metabolite of vemurafenib
- Description
- Not Available
- Structure
Structure for secondary metabolite of vemurafenib
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 256.69
Monoisotopic: 256.0403406 - Chemical Formula
- C14H9ClN2O
- InChI Key
- TVUWEPVVLTYTMV-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H9ClN2O/c15-12-3-1-9(2-4-12)10-5-13-11(8-18)7-17-14(13)16-6-10/h1-8H,(H,16,17)
- IUPAC Name
- 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
- SMILES
- ClC1=CC=C(C=C1)C1=CN=C2NC=C(C=O)C2=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.07408 predictedDeepCCS 1.0 (2019) [M+H]+ 158.43208 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.52524 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00814 mg/mL ALOGPS logP 3.39 ALOGPS logP 3.19 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.77 Chemaxon pKa (Strongest Basic) 2.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 45.75 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 71.47 m3·mol-1 Chemaxon Polarizability 26.17 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