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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
3.55e+00 g/l
LogS (ALOGPS)
-1.66
LogP (ALOGPS)
0.75
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
52.566600000000015
Polarizability
15.323106981703447
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.512864169633001
pKa (strongest acidic)
5.476946968368113
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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

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