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915920-55-7 molecular structure
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4-[2-(pyridin-2-yl)acetyl]benzoic acid

ChemBase ID: 311167
Molecular Formular: C14H11NO3
Molecular Mass: 241.24204
Monoisotopic Mass: 241.07389322
SMILES and InChIs

SMILES:
C(=O)(Cc1ncccc1)c1ccc(C(=O)O)cc1
Canonical SMILES:
O=C(c1ccc(cc1)C(=O)O)Cc1ccccn1
InChI:
InChI=1S/C14H11NO3/c16-13(9-12-3-1-2-8-15-12)10-4-6-11(7-5-10)14(17)18/h1-8H,9H2,(H,17,18)
InChIKey:
LZHHYRMNFIDAMK-UHFFFAOYSA-N

Cite this record

CBID:311167 http://www.chembase.cn/molecule-311167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(pyridin-2-yl)acetyl]benzoic acid
IUPAC Traditional name
4-[2-(pyridin-2-yl)acetyl]benzoic acid
Synonyms
4-(2-pyridinylacetyl)benzoic acid
CAS Number
915920-55-7
MDL Number
MFCD00226949

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4604362  LogD (pH = 7.4) -1.071716 
Log P 1.3075191  Molar Refractivity 65.91 cm3
Polarizability 25.086052 Å3 Polar Surface Area 67.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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