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875305-87-6 molecular structure
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5-fluoro-1H-indole-7-carboxylic acid

ChemBase ID: 98814
Molecular Formular: C9H6FNO2
Molecular Mass: 179.1478432
Monoisotopic Mass: 179.03825666
SMILES and InChIs

SMILES:
[nH]1c2c(cc(cc2cc1)F)C(=O)O
Canonical SMILES:
Fc1cc2cc[nH]c2c(c1)C(=O)O
InChI:
InChI=1S/C9H6FNO2/c10-6-3-5-1-2-11-8(5)7(4-6)9(12)13/h1-4,11H,(H,12,13)
InChIKey:
SXLQIJMLVHUFKL-UHFFFAOYSA-N

Cite this record

CBID:98814 http://www.chembase.cn/molecule-98814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1H-indole-7-carboxylic acid
IUPAC Traditional name
5-fluoro-1H-indole-7-carboxylic acid
Synonyms
7-Carboxy-5-fluoro-1H-indole
5-Fluoro-1H-indole-7-carboxylic acid
CAS Number
875305-87-6
PubChem SID
162085178
PubChem CID
11693994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6171 external link Add to cart Please log in.
Data Source Data ID
PubChem 11693994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.773366  H Acceptors
H Donor LogD (pH = 5.5) -0.79165006 
LogD (pH = 7.4) -1.6237805  Log P 1.8722926 
Molar Refractivity 44.6171 cm3 Polarizability 17.53681 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

INTERNET

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