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942433-63-8 molecular structure
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3-fluoro-1H-indole-2-carboxylic acid

ChemBase ID: 97823
Molecular Formular: C9H6FNO2
Molecular Mass: 179.1478432
Monoisotopic Mass: 179.03825666
SMILES and InChIs

SMILES:
[nH]1c2ccccc2c(c1C(=O)O)F
Canonical SMILES:
OC(=O)c1[nH]c2c(c1F)cccc2
InChI:
InChI=1S/C9H6FNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
InChIKey:
NBRNUWKLKQQDQS-UHFFFAOYSA-N

Cite this record

CBID:97823 http://www.chembase.cn/molecule-97823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-1H-indole-2-carboxylic acid
IUPAC Traditional name
3-fluoro-1H-indole-2-carboxylic acid
Synonyms
2-Carboxy-3-fluoro-1H-indole
3-Fluoro-1H-indole-2-carboxylic acid
CAS Number
942433-63-8
PubChem SID
162084362
PubChem CID
54102794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49193 external link Add to cart Please log in.
Data Source Data ID
PubChem 54102794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.431728  H Acceptors
H Donor LogD (pH = 5.5) 0.6899122 
LogD (pH = 7.4) -1.0708904  Log P 1.7922938 
Molar Refractivity 44.4946 cm3 Polarizability 17.547388 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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