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25681-06-5 molecular structure
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2-{6H-indolo[2,3-b]quinoxalin-6-yl}acetic acid

ChemBase ID: 12802
Molecular Formular: C16H11N3O2
Molecular Mass: 277.27744
Monoisotopic Mass: 277.08512661
SMILES and InChIs

SMILES:
c1ccc2c(c1)nc1c(n2)n(c2c1cccc2)CC(=O)O
Canonical SMILES:
OC(=O)Cn1c2ccccc2c2c1nc1ccccc1n2
InChI:
InChI=1S/C16H11N3O2/c20-14(21)9-19-13-8-4-1-5-10(13)15-16(19)18-12-7-3-2-6-11(12)17-15/h1-8H,9H2,(H,20,21)
InChIKey:
FGDLTDGMACYSMB-UHFFFAOYSA-N

Cite this record

CBID:12802 http://www.chembase.cn/molecule-12802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{6H-indolo[2,3-b]quinoxalin-6-yl}acetic acid
IUPAC Traditional name
indolo[2,3-b]quinoxalin-6-ylacetic acid
Synonyms
Indolo[2,3-b]quinoxalin-6-yl-acetic acid
CAS Number
25681-06-5
MDL Number
MFCD00990202
PubChem SID
160976109
PubChem CID
615961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 615961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3684063  H Acceptors
H Donor LogD (pH = 5.5) 1.7089257 
LogD (pH = 7.4) -0.041951783  Log P 2.87169 
Molar Refractivity 75.4265 cm3 Polarizability 32.343483 Å3
Polar Surface Area 68.01 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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