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1111897-60-9 molecular structure
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4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol

ChemBase ID: 305599
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
c1(ccc2c(c1)OCC(=C2)Cc1cc(c(cc1)O)O)O
Canonical SMILES:
Oc1ccc2c(c1)OCC(=C2)Cc1ccc(c(c1)O)O
InChI:
InChI=1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2
InChIKey:
HPLBTDJMPUFEPF-UHFFFAOYSA-N

Cite this record

CBID:305599 http://www.chembase.cn/molecule-305599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol
IUPAC Traditional name
4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol
Synonyms
7,3',4'-Trihydroxy-3-benzyl-2H-chromene
CAS Number
1111897-60-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02151
Data Source Data ID Price
BioBioPha
BBP02151 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.092798  H Acceptors
H Donor LogD (pH = 5.5) 3.0876453 
LogD (pH = 7.4) 3.0790496  Log P 3.0877554 
Molar Refractivity 76.3151 cm3 Polarizability 28.878803 Å3
Polar Surface Area 69.92 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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