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114722-63-3 molecular structure
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2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid

ChemBase ID: 28110
Molecular Formular: C10H7N3O2S2
Molecular Mass: 265.31148
Monoisotopic Mass: 264.99796848
SMILES and InChIs

SMILES:
n12c(nnc1SCC(=O)O)sc1c2cccc1
Canonical SMILES:
OC(=O)CSc1nnc2n1c1ccccc1s2
InChI:
InChI=1S/C10H7N3O2S2/c14-8(15)5-16-9-11-12-10-13(9)6-3-1-2-4-7(6)17-10/h1-4H,5H2,(H,14,15)
InChIKey:
TWHOAMHKGIWPPK-UHFFFAOYSA-N

Cite this record

CBID:28110 http://www.chembase.cn/molecule-28110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
2-{7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
IUPAC Traditional name
{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
{7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid
Synonyms
([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio) acetic acid
(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetic acid
CAS Number
114722-63-3
MDL Number
MFCD01184161
PubChem SID
160991417
PubChem CID
2063836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2063836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0908217  H Acceptors
H Donor LogD (pH = 5.5) 0.054012865 
LogD (pH = 7.4) -1.6781532  Log P 1.4775 
Molar Refractivity 78.3048 cm3 Polarizability 25.922346 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.509 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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