Molecule

ID:11368

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₃S
Molecular Mass
255.33328
Exact Mass
255.09291441
Charge
0
InChI
InChI=1S/C12H17NO3S/c14-12-9-17(15,16)8-11(12)13-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
InChIKey
AZXCYZDDEDMKGM-UHFFFAOYSA-N
Canonic Smiles
OC1CS(=O)(=O)CC1NCCc1ccccc1
Isomeric Smiles
S1(=O)(=O)CC(C(C1)O)NCCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.720718
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5360038
LogD (pH = 7.4)
-0.8024595
Log P
-0.08995522
Molar Refractivity
65.2955
Polarizability
26.90187
Polar Surface Area
66.4
Rotatable Bonds
4
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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