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131172-72-0 molecular structure
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1-ethenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

ChemBase ID: 10894
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
n1(c(cc2c1CCCC2)C(=O)O)C=C
Canonical SMILES:
C=Cn1c(cc2c1CCCC2)C(=O)O
InChI:
InChI=1S/C11H13NO2/c1-2-12-9-6-4-3-5-8(9)7-10(12)11(13)14/h2,7H,1,3-6H2,(H,13,14)
InChIKey:
IWDLLWMCEOXYHA-UHFFFAOYSA-N

Cite this record

CBID:10894 http://www.chembase.cn/molecule-10894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
IUPAC Traditional name
1-ethenyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
Synonyms
1-Vinyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
CAS Number
131172-72-0
MDL Number
MFCD02044364
PubChem SID
160974201
PubChem CID
773804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
007825 external link Add to cart Please log in.
Data Source Data ID
PubChem 773804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6033576  H Acceptors
H Donor LogD (pH = 5.5) 0.68329334 
LogD (pH = 7.4) -0.76645267  Log P 2.5754123 
Molar Refractivity 54.0531 cm3 Polarizability 20.36408 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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