Molecule

ID:116010

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-7-3-8(2)11-10(4-7)18-13(14-11)15-5-9(6-15)12(16)17/h3-4,9H,5-6H2,1-2H3,(H,16,17)
InChIKey
KSSQGHJHNKQWNP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1sc2c(n1)c(C)cc(c2)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2C)C)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.693054
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5291095
LogD (pH = 7.4)
0.75539076
Log P
3.287376
Molar Refractivity
69.9849
Polarizability
27.425032
Polar Surface Area
53.43
Rotatable Bonds
2
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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