Molecule

ID:116002

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-2-8-3-4-10-11(5-8)18-13(14-10)15-6-9(7-15)12(16)17/h3-5,9H,2,6-7H2,1H3,(H,16,17)
InChIKey
XHBYDGRJJAQGSN-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)N1CC(C1)C(=O)O
Isomeric Smiles
c1(N2CC(C2)C(=O)O)nc2c(s1)cc(cc2)CC
Calculated Properties
JChem
Acid pKa
4.530725
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3227348
LogD (pH = 7.4)
0.55558693
Log P
3.207686
Molar Refractivity
69.5447
Polarizability
27.503706
Polar Surface Area
53.43
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
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Molecule Details
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References
Bioactivity
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