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959241-55-5 molecular structure
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2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid

ChemBase ID: 143671
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
Cc1ccc2c(c1)NC(=O)C2CC(=O)O
Canonical SMILES:
OC(=O)CC1C(=O)Nc2c1ccc(c2)C
InChI:
InChI=1S/C11H11NO3/c1-6-2-3-7-8(5-10(13)14)11(15)12-9(7)4-6/h2-4,8H,5H2,1H3,(H,12,15)(H,13,14)
InChIKey:
KKDSTULRLHTHJN-UHFFFAOYSA-N

Cite this record

CBID:143671 http://www.chembase.cn/molecule-143671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
IUPAC Traditional name
(6-methyl-2-oxo-1,3-dihydroindol-3-yl)acetic acid
Synonyms
(6-Methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
CAS Number
959241-55-5
MDL Number
MFCD09864618
PubChem SID
162237888
PubChem CID
45791296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.170991  H Acceptors
H Donor LogD (pH = 5.5) -0.093392506 
LogD (pH = 7.4) -1.8001992  Log P 1.2527847 
Molar Refractivity 55.467 cm3 Polarizability 20.470316 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C11H11NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00504 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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