Molecule

ID:115518

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c1-6(2)8-4-9(14)13-7(3-10(15)16)5-17-11(13)12-8/h4,6-7H,3,5H2,1-2H3,(H,15,16)
InChIKey
ZIMRRHZATDVWON-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2SCC(n2c(=O)c1)CC(=O)O)C
Isomeric Smiles
c12n(c(=O)cc(n1)C(C)C)C(CC(=O)O)CS2
Calculated Properties
JChem
Acid pKa
4.184877
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.18861765
LogD (pH = 7.4)
-1.5220609
Log P
1.5216334
Molar Refractivity
65.6688
Polarizability
24.900822
Polar Surface Area
69.97
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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