Identification

PhytoHub ID
PHUB000253
Name
Isobergapten
Synonyms
Not Available
CAS Number
Not Available
Average Mass
216.192
Monoisotopic Mass
216.042258738
Chemical Formula
C12H8O4
IUPAC Name
5-methoxyfuro[2,3-h]chromen-2-one
InChI Key
AJSPSRWWZBBIOR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
SMILES
COC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2
Structure

Calculated Properties

Solubility (ALOGPS)
1.55e-01 g/l
LogS (ALOGPS)
-3.15
LogP (ALOGPS)
2.06
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
48.67
Refractivity
56.85290000000001
Polarizability
20.90285302320591
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8270283772676734
pKa (strongest acidic)
Not Available
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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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