Molecule

ID:31253

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃S
Molecular Mass
242.29476
Exact Mass
242.07251332
Charge
0
InChI
InChI=1S/C10H14N2O3S/c1-5(2)7-4-8(13)12-10(11-7)16-6(3)9(14)15/h4-6H,1-3H3,(H,14,15)(H,11,12,13)
InChIKey
RXYWHDHZEVZLCP-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Sc1nc(cc(=O)[nH]1)C(C)C
Isomeric Smiles
c1(nc(cc(=O)[nH]1)C(C)C)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.056039
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.23404466
LogD (pH = 7.4)
-1.436333
Log P
1.6898183
Molar Refractivity
62.8098
Polarizability
23.786333
Polar Surface Area
78.76
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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