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162103609 molecular structure
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3-(2-fluorophenyl)-5-[5-(propan-2-yl)-1H-1,2,3,4-tetrazol-1-yl]benzoic acid

ChemBase ID: 71219
Molecular Formular: C17H15FN4O2
Molecular Mass: 326.3250032
Monoisotopic Mass: 326.11790396
SMILES and InChIs

SMILES:
c1(cc(cc(c1)n1nnnc1C(C)C)C(=O)O)c1c(cccc1)F
Canonical SMILES:
OC(=O)c1cc(cc(c1)n1nnnc1C(C)C)c1ccccc1F
InChI:
InChI=1S/C17H15FN4O2/c1-10(2)16-19-20-21-22(16)13-8-11(7-12(9-13)17(23)24)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H,23,24)
InChIKey:
OVAUJVKCTKBWRO-UHFFFAOYSA-N

Cite this record

CBID:71219 http://www.chembase.cn/molecule-71219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-fluorophenyl)-5-[5-(propan-2-yl)-1H-1,2,3,4-tetrazol-1-yl]benzoic acid
IUPAC Traditional name
3-(2-fluorophenyl)-5-(5-isopropyl-1,2,3,4-tetrazol-1-yl)benzoic acid
Synonyms
2'-Fluoro-5-(5-isopropyl-1H-tetrazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
PubChem SID
162103609
PubChem CID
71299891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076813 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8348448  H Acceptors
H Donor LogD (pH = 5.5) 2.15621 
LogD (pH = 7.4) 0.57873005  Log P 3.824767 
Molar Refractivity 89.2438 cm3 Polarizability 34.03312 Å3
Polar Surface Area 80.9 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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