Metabolite N-Hydroxyaniline
- Name
- N-Hydroxyaniline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 282MU82Z9A
- CAS number
- Not Available
- Weight
- Average: 109.1259
Monoisotopic: 109.052763851 - Chemical Formula
- C6H7NO
- InChI Key
- CKRZKMFTZCFYGB-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
- IUPAC Name
- N-phenylhydroxylamine
- SMILES
- [H]N(O)C1=C([H])C([H])=C([H])C([H])=C1[H]
- Reactions
- Aniline N-Hydroxyaniline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.7525819 predictedDarkChem Lite v0.1.0 [M-H]- 118.91239 predictedDeepCCS 1.0 (2019) [M+H]+ 117.8879819 predictedDarkChem Lite v0.1.0 [M+H]+ 121.41934 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.8612819 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.82358 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C02720
- ChemSpider
- 7237
- BindingDB
- 50082143
- ChEBI
- 28902
- ChEMBL
- CHEMBL320474
- ZINC
- ZINC000000901466
- Predicted Properties
Property Value Source Water Solubility 41.1 mg/mL ALOGPS logP 1.06 ALOGPS logP 1.48 Chemaxon logS -0.42 ALOGPS pKa (Strongest Acidic) 15.03 Chemaxon pKa (Strongest Basic) 5.22 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 32.26 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 33.05 m3·mol-1 Chemaxon Polarizability 11.28 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon