Molecule

ID:31601

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-3-10-6-4-5-9(2)13(10)14-11(15)7-19(18)8-12(16)17/h4-6H,3,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
ZEGSRXNCEAUFKM-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1NC(=O)CS(=O)CC(=O)O)C
Isomeric Smiles
S(=O)(CC(=O)Nc1c(cccc1CC)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7588701
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.37502933
LogD (pH = 7.4)
-1.9179391
Log P
1.3669496
Molar Refractivity
75.6885
Polarizability
28.440456
Polar Surface Area
83.47
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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