Metabolite 2-amino-5-benzoylbenzimidazole
- Name
- 2-amino-5-benzoylbenzimidazole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- X6Y3DED23D
- CAS number
- Not Available
- Weight
- Average: 237.2566
Monoisotopic: 237.090211989 - Chemical Formula
- C14H11N3O
- InChI Key
- GPMHHSJZGVOEFS-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)
- IUPAC Name
- 5-benzoyl-2,3-dihydro-1H-1,3-benzodiazol-2-imine
- SMILES
- N=C1NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1
- Reactions
- Mebendazole 2-amino-5-benzoylbenzimidazole
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.2330301 predictedDarkChem Lite v0.1.0 [M-H]- 165.2548301 predictedDarkChem Lite v0.1.0 [M-H]- 154.58128 predictedDeepCCS 1.0 (2019) [M+H]+ 165.1535301 predictedDarkChem Lite v0.1.0 [M+H]+ 165.0482301 predictedDarkChem Lite v0.1.0 [M+H]+ 156.97685 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.0765301 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.4158301 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.99625 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060711
- ChemSpider
- 36839
- BindingDB
- 50383377
- ChEBI
- 172478
- ChEMBL
- CHEMBL2030560
- ZINC
- ZINC000004068309
- Predicted Properties
Property Value Source Water Solubility 0.321 mg/mL ALOGPS logP 1.88 ALOGPS logP 2.62 Chemaxon logS -2.9 ALOGPS pKa (Strongest Basic) 7.38 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 64.98 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 83.04 m3·mol-1 Chemaxon Polarizability 25.42 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