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162214377 molecular structure
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2-(4-methoxy-1H-indol-1-yl)acetic acid

ChemBase ID: 120024
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
n1(c2c(cc1)c(OC)ccc2)CC(=O)O
Canonical SMILES:
COc1cccc2c1ccn2CC(=O)O
InChI:
InChI=1S/C11H11NO3/c1-15-10-4-2-3-9-8(10)5-6-12(9)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)
InChIKey:
QRLZFKJRNQDGFV-UHFFFAOYSA-N

Cite this record

CBID:120024 http://www.chembase.cn/molecule-120024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxy-1H-indol-1-yl)acetic acid
IUPAC Traditional name
(4-methoxyindol-1-yl)acetic acid
Synonyms
2-(4-methoxy-1H-indol-1-yl)acetic acid
PubChem SID
162214377
PubChem CID
49651889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49651889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.153536  H Acceptors
H Donor LogD (pH = 5.5) 0.2532419 
LogD (pH = 7.4) -1.4485307  Log P 1.6159959 
Molar Refractivity 54.589 cm3 Polarizability 22.238245 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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