Metabolite 3-Hydroxycoumarin
- Name
- 3-Hydroxycoumarin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- RQX0CMD9PN
- CAS number
- Not Available
- Weight
- Average: 162.1421
Monoisotopic: 162.031694058 - Chemical Formula
- C9H6O3
- InChI Key
- MJKVTPMWOKAVMS-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
- IUPAC Name
- 3-hydroxy-2H-chromen-2-one
- SMILES
- [H]C1=C([H])C2=C(C([H])=C1[H])C([H])=C(O)C(=O)O2
- Reactions
- Coumarin 3-Hydroxycoumarin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.7007085 predictedDarkChem Lite v0.1.0 [M-H]- 132.6899085 predictedDarkChem Lite v0.1.0 [M-H]- 133.0177085 predictedDarkChem Lite v0.1.0 [M-H]- 119.57555 predictedDeepCCS 1.0 (2019) [M+H]+ 132.6669085 predictedDarkChem Lite v0.1.0 [M+H]+ 132.6335085 predictedDarkChem Lite v0.1.0 [M+H]+ 133.1942085 predictedDarkChem Lite v0.1.0 [M+H]+ 123.4074 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.9735085 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.8192085 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.8334085 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.22766 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002149
- ChemSpider
- 13061
- BindingDB
- 50206007
- ChEBI
- 113542
- ChEMBL
- CHEMBL150372
- ZINC
- ZINC000000336205
- PDBe Ligand
- SE2
- Predicted Properties
Property Value Source Water Solubility 2.23 mg/mL ALOGPS logP 1.09 ALOGPS logP 1.54 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 9.8 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 43.52 m3·mol-1 Chemaxon Polarizability 15.32 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon