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164236127 molecular structure
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2-carboxy-6-chloro-1λ4-pyran-1-ylium

ChemBase ID: 180217
Molecular Formular: C6H4ClO3+
Molecular Mass: 159.54716
Monoisotopic Mass: 158.98489667
SMILES and InChIs

SMILES:
[o+]1c(C(=O)O)cccc1Cl
Canonical SMILES:
OC(=O)c1cccc([o+]1)Cl
InChI:
InChI=1S/C6H3ClO3/c7-5-3-1-2-4(10-5)6(8)9/h1-3H/p+1
InChIKey:
TXRFFVCITXXJIM-UHFFFAOYSA-O

Cite this record

CBID:180217 http://www.chembase.cn/molecule-180217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-carboxy-6-chloro-1λ4-pyran-1-ylium
IUPAC Traditional name
2-carboxy-6-chloro-1λ4-pyran-1-ylium
Synonyms
2-carboxy-6-chloropyrylium
PubChem SID
164236127
PubChem CID
53406549

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHO0233 external link Add to cart Please log in.
Data Source Data ID
PubChem 53406549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1312678  H Acceptors
H Donor LogD (pH = 5.5) -1.5705411 
LogD (pH = 7.4) -2.0439255  Log P 1.626 
Molar Refractivity 43.8475 cm3 Polarizability 13.440662 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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