Identification

PhytoHub ID
PHUB000259
Name
Bergaptol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.165
Monoisotopic Mass
202.026608673
Chemical Formula
C11H6O4
IUPAC Name
bergaptol
InChI Key
GIJHDGJRTUSBJR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
SMILES
OC1=C2C=CC(=O)OC2=CC2=C1C=CO2
Structure

Calculated Properties

Solubility (ALOGPS)
8.88e-01 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
1.86
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
59.67000000000001
Refractivity
52.3706
Polarizability
18.937868719923827
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.83145388841103
pKa (strongest acidic)
6.4494231965733
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
GrapefruitFruit, CitrusShow

Metabolism

No metabolism information available

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