Molecule

ID:87293

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₄S
Molecular Mass
258.29416
Exact Mass
258.06742794
Charge
0
InChI
InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)11-4-7-12-6(5-17-7)8(13)14/h5H,4H2,1-3H3,(H,11,15)(H,13,14)
InChIKey
RKTDDQLCSYDRLH-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1scc(n1)C(=O)O
Isomeric Smiles
s1c(nc(c1)C(=O)O)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.1747756
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9353573
LogD (pH = 7.4)
-2.0834334
Log P
1.3665041
Molar Refractivity
60.824
Polarizability
23.59252
Polar Surface Area
88.52
Rotatable Bonds
5
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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