Molecule

ID:24190

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-2-8-3-5-9(6-4-8)12-10(7-11(16)17)18-13(14)15-12/h3-6H,2,7H2,1H3,(H2,14,15)(H,16,17)
InChIKey
OMFRSKDQLLDSRF-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1nc(sc1CC(=O)O)N
Isomeric Smiles
c1(c2ccc(cc2)CC)c(sc(n1)N)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.848467
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3744059
LogD (pH = 7.4)
0.61897963
Log P
2.9257548
Molar Refractivity
70.9382
Polarizability
27.975452
Polar Surface Area
76.21
Rotatable Bonds
4
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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