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MFCD05722401 molecular structure
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3-(1H-imidazol-1-yl)pyrazine-2-carboxylic acid

ChemBase ID: 90902
Molecular Formular: C8H6N4O2
Molecular Mass: 190.15884
Monoisotopic Mass: 190.04907545
SMILES and InChIs

SMILES:
n1cn(c2nccnc2C(=O)O)cc1
Canonical SMILES:
OC(=O)c1nccnc1n1cncc1
InChI:
InChI=1S/C8H6N4O2/c13-8(14)6-7(11-2-1-10-6)12-4-3-9-5-12/h1-5H,(H,13,14)
InChIKey:
CRPWLCYSHYRTIA-UHFFFAOYSA-N

Cite this record

CBID:90902 http://www.chembase.cn/molecule-90902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-1-yl)pyrazine-2-carboxylic acid
IUPAC Traditional name
3-(imidazol-1-yl)pyrazine-2-carboxylic acid
Synonyms
3-(1H-Imidazol-1-yl)pyrazine-2-carboxylic acid 97%
MDL Number
MFCD05722401
PubChem SID
162077611
PubChem CID
26967278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.299816  H Acceptors
H Donor LogD (pH = 5.5) -2.0447621 
LogD (pH = 7.4) -3.1148257  Log P -1.9928766 
Molar Refractivity 56.8903 cm3 Polarizability 17.403776 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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