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31721-94-5 molecular structure
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5,7-dihydroxy-4H-chromen-4-one

ChemBase ID: 305742
Molecular Formular: C9H6O4
Molecular Mass: 178.14154
Monoisotopic Mass: 178.02660867
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)occc2=O)O)O
Canonical SMILES:
Oc1cc(O)c2c(c1)occc2=O
InChI:
InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
InChIKey:
NYCXYKOXLNBYID-UHFFFAOYSA-N

Cite this record

CBID:305742 http://www.chembase.cn/molecule-305742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-4H-chromen-4-one
IUPAC Traditional name
5,7-dihydroxychromone
Synonyms
5,7-Dihydroxychromone
CAS Number
31721-94-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02331
Data Source Data ID Price
BioBioPha
BBP02331 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6032767  H Acceptors
H Donor LogD (pH = 5.5) 1.6795803 
LogD (pH = 7.4) 0.8156942  Log P 1.7123499 
Molar Refractivity 45.2499 cm3 Polarizability 16.879997 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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