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2-thia-4,9-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene-6-carboxylic acid
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ChemBase ID:
280040
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Molecular Formular:
C12H8N2O2S
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Molecular Mass:
244.26912
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Monoisotopic Mass:
244.03064851
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SMILES and InChIs
SMILES:
c12Sc3c(Nc1cc(C(=O)O)cn2)cccc3
Canonical SMILES:
OC(=O)c1cnc2c(c1)Nc1c(S2)cccc1
InChI:
InChI=1S/C12H8N2O2S/c15-12(16)7-5-9-11(13-6-7)17-10-4-2-1-3-8(10)14-9/h1-6,14H,(H,15,16)
InChIKey:
IJKPJAFJNCLUPT-UHFFFAOYSA-N
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Cite this record
CBID:280040 http://www.chembase.cn/molecule-280040.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-thia-4,9-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene-6-carboxylic acid
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IUPAC Traditional name
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2-thia-4,9-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene-6-carboxylic acid
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Synonyms
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5H-pyrido[2,3-b][1,4]benzothiazine-3-carboxylic acid
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.4748683
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.5986111
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LogD (pH = 7.4)
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-0.16734457
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Log P
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2.6630433
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Molar Refractivity
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66.5831 cm3
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Polarizability
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24.818975 Å3
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Polar Surface Area
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62.22 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Hydrophobicity(logP)
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3.421
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Show
data source
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Purity
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95%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent