Molecule
ID:18708
General Information
Molecular Formula
C₁₁H₁₆N₂O₅S
Molecular Mass
288.32014
Exact Mass
288.07799262
Charge
0
InChI
InChI=1S/C11H16N2O5S/c1-7-10(8(2)18-12-7)19(16,17)13-5-3-9(4-6-13)11(14)15/h9H,3-6H2,1-2H3,(H,14,15)
InChIKey
KSOBUALYXXFMAH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)noc1C
Isomeric Smiles
S(=O)(=O)(c1c(onc1C)C)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.7896461
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9171637
LogD (pH = 7.4)
-3.471975
Log P
-0.20478375
Molar Refractivity
67.5744
Polarizability
26.185644
Polar Surface Area
100.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Commercial Catalog
Names and Identifiers
IUPAC name
1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidine-4-carboxylic acid
Synonyms
1-(3,5-Dimethyl-isoxazole-4-sulfonyl)-piperidine-4-carboxylic acid1-[(3,5-Dimethylisoxazol-4-yl)sulfonyl]piperidine-4-carboxylic acid
Registration numbers
MDL Number
PubChem CID
PubChem SID
CAS Number
Properties
Safety Information
Physical Property
Partition Coefficient
0.283
Melting Point
217 - 219°C
Hydrophobicity(logP)
-0.194
Product Information
Purity
95+%
95%
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
暂无数据
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References
PubChem Literature
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Bioactivity
PubChem BioAssay