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138308-89-1 molecular structure
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anthracene-2,6-dicarboxylic acid

ChemBase ID: 798008
Molecular Formular: C16H10O4
Molecular Mass: 266.2482
Monoisotopic Mass: 266.0579088
SMILES and InChIs

SMILES:
c1c(cc2cc3ccc(cc3cc2c1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)cc1c(c2)cc(cc1)C(=O)O
InChI:
InChI=1S/C16H10O4/c17-15(18)11-3-1-9-5-14-8-12(16(19)20)4-2-10(14)6-13(9)7-11/h1-8H,(H,17,18)(H,19,20)
InChIKey:
XAAYMWLCUICVSL-UHFFFAOYSA-N

Cite this record

CBID:798008 http://www.chembase.cn/molecule-798008.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
anthracene-2,6-dicarboxylic acid
IUPAC Traditional name
anthracene-2,6-dicarboxylic acid
Synonyms
Anthracene-2,6-dicarboxylic acid
CAS Number
138308-89-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10241 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10241 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6877143  H Acceptors
H Donor LogD (pH = 5.5) 0.2267831 
LogD (pH = 7.4) -3.0636153  Log P 3.2673652 
Molar Refractivity 73.4708 cm3 Polarizability 29.997465 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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