Isobergapten
precursor
Showing entry for Isobergapten
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
External Links
- ChEBI
- 81487
- PubChem
- 68082
- Chemistry Dashboard
- DTXSID8075415
- KNApSAcK
- C00037321
- FooDB (Compounds)
- FDB006431
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
Isobergapten