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23967-44-4 molecular structure
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4-chloro-1-methyl-1H-indole-2-carboxylic acid

ChemBase ID: 34094
Molecular Formular: C10H8ClNO2
Molecular Mass: 209.62902
Monoisotopic Mass: 209.02435618
SMILES and InChIs

SMILES:
c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)O
Canonical SMILES:
OC(=O)c1cc2c(n1C)cccc2Cl
InChI:
InChI=1S/C10H8ClNO2/c1-12-8-4-2-3-7(11)6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey:
VGCZPBOQBLXWRG-UHFFFAOYSA-N

Cite this record

CBID:34094 http://www.chembase.cn/molecule-34094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-methyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
4-chloro-1-methylindole-2-carboxylic acid
Synonyms
4-Chloro-1-methyl-1H-indole-2-carboxylic acid
CAS Number
23967-44-4
MDL Number
MFCD07364732
PubChem SID
160997401
PubChem CID
4777909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4777909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3886862  H Acceptors
H Donor LogD (pH = 5.5) 0.3789237 
LogD (pH = 7.4) -0.928435  Log P 2.4773126 
Molar Refractivity 53.9797 cm3 Polarizability 21.5046 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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