Molecule

ID:14469

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃S
Molecular Mass
253.3174
Exact Mass
253.07726435
Charge
0
InChI
InChI=1S/C12H15NO3S/c1-8-4-3-5-10(9(8)2)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
STMRHQUTOWIYMC-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=O)CSCC(=O)O)cccc1C
Isomeric Smiles
c1(c(c(ccc1)C)C)NC(=O)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9994216
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.50798607
LogD (pH = 7.4)
-1.1413788
Log P
2.018023
Molar Refractivity
69.7158
Polarizability
26.022066
Polar Surface Area
66.4
Rotatable Bonds
5
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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