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4-(3,6-dimethylpyrazin-2-yl)benzoic acid

ChemBase ID: 370372
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
c1(nc(cnc1C)C)c1ccc(C(=O)O)cc1
Canonical SMILES:
Cc1cnc(c(n1)c1ccc(cc1)C(=O)O)C
InChI:
InChI=1S/C13H12N2O2/c1-8-7-14-9(2)12(15-8)10-3-5-11(6-4-10)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey:
CAGFRHMGWYOTNM-UHFFFAOYSA-N

Cite this record

CBID:370372 http://www.chembase.cn/molecule-370372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,6-dimethylpyrazin-2-yl)benzoic acid
IUPAC Traditional name
4-(3,6-dimethylpyrazin-2-yl)benzoic acid
Synonyms
4-(3,6-dimethylpyrazin-2-yl)benzoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.8998554  H Acceptors
H Donor LogD (pH = 5.5) -0.11569582 
LogD (pH = 7.4) -1.7229729  Log P 1.4912999 
Molar Refractivity 62.9476 cm3 Polarizability 25.340055 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.32  LOG S -2.85 
Polar Surface Area 63.08 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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