Molecule

ID:73503

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃NO₃S
Molecular Mass
285.40232
Exact Mass
285.1398646
Charge
0
InChI
InChI=1S/C14H23NO3S/c1-10-11(13(17)18)9-12(14(2,3)4)15(10)5-7-19-8-6-16/h9,16H,5-8H2,1-4H3,(H,17,18)
InChIKey
RENKOCMQKBQFEI-UHFFFAOYSA-N
Canonic Smiles
OCCSCCn1c(C)c(cc1C(C)(C)C)C(=O)O
Isomeric Smiles
n1(c(c(cc1C(C)(C)C)C(=O)O)C)CCSCCO
Calculated Properties
JChem
Acid pKa
3.3888342
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.34334192
LogD (pH = 7.4)
-0.9641216
Log P
2.4415894
Molar Refractivity
80.2842
Polarizability
30.398054
Polar Surface Area
62.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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