precursor
Showing entry for 4-Hydroxycoumarin
Identification
- PhytoHub ID
- PHUB000233
- Name
- 4-Hydroxycoumarin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 162.144
- Monoisotopic Mass
- 162.031694053
- Chemical Formula
- C9H6O3
- IUPAC Name
- 4-hydroxycoumarin
- InChI Key
- OWBBAPRUYLEWRR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
- SMILES
OC1=CC(=O)C2=CC=CC=C2O1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.55e+00 g/l
- LogS (ALOGPS)
- -1.66
- LogP (ALOGPS)
- 0.75
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 45.1734
- Polarizability
- 16.349329356202247
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.5262025042442593
- pKa (strongest acidic)
- 9.510114196257495
Taxonomy
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available