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256935-99-6 molecular structure
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7-fluoro-1H-indole-5-carboxylic acid

ChemBase ID: 98836
Molecular Formular: C9H6FNO2
Molecular Mass: 179.1478432
Monoisotopic Mass: 179.03825666
SMILES and InChIs

SMILES:
[nH]1c2c(cc(cc2cc1)C(=O)O)F
Canonical SMILES:
OC(=O)c1cc(F)c2c(c1)cc[nH]2
InChI:
InChI=1S/C9H6FNO2/c10-7-4-6(9(12)13)3-5-1-2-11-8(5)7/h1-4,11H,(H,12,13)
InChIKey:
MYXBVKCHUTXDAR-UHFFFAOYSA-N

Cite this record

CBID:98836 http://www.chembase.cn/molecule-98836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-1H-indole-5-carboxylic acid
IUPAC Traditional name
7-fluoro-1H-indole-5-carboxylic acid
Synonyms
5-Carboxy-7-fluoro-1H-indole
7-Fluoro-1H-indole-5-carboxylic acid
CAS Number
256935-99-6
PubChem SID
162085191
PubChem CID
11564558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11564558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6460173  H Acceptors
H Donor LogD (pH = 5.5) 0.021346642 
LogD (pH = 7.4) -1.4541295  Log P 1.8722926 
Molar Refractivity 44.6171 cm3 Polarizability 17.538647 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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