Molecule

ID:14338

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₂S
Molecular Mass
215.31248
Exact Mass
215.09799979
Charge
0
InChI
InChI=1S/C10H17NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h7-9,11H,1-6H2,(H,12,13)
InChIKey
NGEBHQSOFHCRQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)C1CCCCC1
Isomeric Smiles
C1(C2CCCCC2)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.258226
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.37763867
LogD (pH = 7.4)
-0.48859566
Log P
-0.37984043
Molar Refractivity
56.459
Polarizability
22.808935
Polar Surface Area
49.33
Rotatable Bonds
2
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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