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164256357 molecular structure
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3-(7-hydroxy-2-oxo-2H-chromen-4-yl)-8-methoxy-2H-chromen-2-one

ChemBase ID: 200447
Molecular Formular: C19H12O6
Molecular Mass: 336.29498
Monoisotopic Mass: 336.0633881
SMILES and InChIs

SMILES:
c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(cc2)O
Canonical SMILES:
COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)O
InChI:
InChI=1S/C19H12O6/c1-23-15-4-2-3-10-7-14(19(22)25-18(10)15)13-9-17(21)24-16-8-11(20)5-6-12(13)16/h2-9,20H,1H3
InChIKey:
IPUAAATULMALCY-UHFFFAOYSA-N

Cite this record

CBID:200447 http://www.chembase.cn/molecule-200447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(7-hydroxy-2-oxo-2H-chromen-4-yl)-8-methoxy-2H-chromen-2-one
IUPAC Traditional name
3-(7-hydroxy-2-oxochromen-4-yl)-8-methoxychromen-2-one
PubChem SID
164256357
PubChem CID
5417188

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5417188 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.615437  H Acceptors
H Donor LogD (pH = 5.5) 2.4442694 
LogD (pH = 7.4) 2.2427387  Log P 2.4475646 
Molar Refractivity 89.1762 cm3 Polarizability 33.81316 Å3
Polar Surface Area 82.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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