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915922-01-9 molecular structure
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2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoic acid

ChemBase ID: 307832
Molecular Formular: C13H16N2O2
Molecular Mass: 232.27834
Monoisotopic Mass: 232.12117776
SMILES and InChIs

SMILES:
n1(c(nc2c1cccc2)CCC)C(C(=O)O)C
Canonical SMILES:
CCCc1nc2c(n1C(C(=O)O)C)cccc2
InChI:
InChI=1S/C13H16N2O2/c1-3-6-12-14-10-7-4-5-8-11(10)15(12)9(2)13(16)17/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)
InChIKey:
OFYZINWGFMTKOQ-UHFFFAOYSA-N

Cite this record

CBID:307832 http://www.chembase.cn/molecule-307832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanoic acid
IUPAC Traditional name
2-(2-propyl-1,3-benzodiazol-1-yl)propanoic acid
Synonyms
2-(2-propyl-1H-benzimidazol-1-yl)propanoic acid
CAS Number
915922-01-9
MDL Number
MFCD07397339

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2995204  LogD (pH = 7.4) 0.08125235 
Log P 1.370667  Molar Refractivity 64.1123 cm3
Polarizability 26.121063 Å3 Polar Surface Area 55.12 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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