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82923-75-9 molecular structure
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1-acetyl-2,3-dihydro-1H-indole-2-carboxylic acid

ChemBase ID: 117179
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
N1(C(Cc2c1cccc2)C(=O)O)C(=O)C
Canonical SMILES:
CC(=O)N1C(Cc2c1cccc2)C(=O)O
InChI:
InChI=1S/C11H11NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)
InChIKey:
OGMIMMRKTFZDKW-UHFFFAOYSA-N

Cite this record

CBID:117179 http://www.chembase.cn/molecule-117179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetyl-2,3-dihydro-1H-indole-2-carboxylic acid
IUPAC Traditional name
1-acetyl-2,3-dihydroindole-2-carboxylic acid
Synonyms
1-acetylindoline-2-carboxylic acid
CAS Number
82923-75-9
MDL Number
MFCD02258918
PubChem SID
162102012
PubChem CID
10058771

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2147-1122 external link Add to cart Please log in.
Data Source Data ID
PubChem 10058771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8626652  H Acceptors
H Donor LogD (pH = 5.5) -0.8368492 
LogD (pH = 7.4) -2.427629  Log P 0.80485034 
Molar Refractivity 53.1764 cm3 Polarizability 20.544386 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.926 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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