Molecule

ID:122506

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-3-4-10-7-9(5-6-14-10)12-15-8(2)11(18-12)13(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKey
XIOZHSMUUZJPEW-UHFFFAOYSA-N
Canonic Smiles
CCCc1nccc(c1)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)c1cc(ncc1)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.710556
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.29397273
LogD (pH = 7.4)
-0.81791526
Log P
1.5740291
Molar Refractivity
79.6623
Polarizability
27.05583
Polar Surface Area
63.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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