Molecule

ID:12496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂S
Molecular Mass
264.34334
Exact Mass
264.09324876
Charge
0
InChI
InChI=1S/C13H16N2O2S/c1-9(2)8-18-13-14-10-5-3-4-6-11(10)15(13)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
InChIKey
RORKUFLJWBBGHV-UHFFFAOYSA-N
Canonic Smiles
CC(CSc1nc2c(n1CC(=O)O)cccc2)C
Isomeric Smiles
c1cc2c(cc1)nc(n2CC(=O)O)SCC(C)C
Calculated Properties
JChem
Acid pKa
3.6227696
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.034258
LogD (pH = 7.4)
0.3556643
Log P
2.8155875
Molar Refractivity
71.9754
Polarizability
29.26684
Polar Surface Area
55.12
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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