NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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IUPAC Traditional name
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Synonyms
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CAS 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
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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2.428424
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-3.4132009
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LogD (pH = 7.4)
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-5.336086
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Log P
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-0.33111727
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Molar Refractivity
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40.662 cm3
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Polarizability
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7.372623 Å3
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Polar Surface Area
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80.26 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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Log P
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-0.45
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LOG S
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0.53
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Solubility (Water)
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4.67e+02 g/l
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Solubility
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763 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
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Show
data source
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Hydrophobicity(logP)
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-0.81 [HANSCH,C ET AL. (1995)]
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Show
data source
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DETAILS
DETAILS
DrugBank
PATENTS
PATENTS
PubChem Patent
Google Patent