Molecule

ID:116016

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₄S
Molecular Mass
294.32626
Exact Mass
294.06742794
Charge
0
InChI
InChI=1S/C13H14N2O4S/c1-18-9-3-8-11(4-10(9)19-2)20-13(14-8)15-5-7(6-15)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKey
RLSOKNVJROPJSC-UHFFFAOYSA-N
Canonic Smiles
COc1cc2sc(nc2cc1OC)N1CC(C1)C(=O)O
Isomeric Smiles
c1(nc2c(s1)cc(c(c2)OC)OC)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1957803
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.54457706
LogD (pH = 7.4)
-1.0870711
Log P
1.6237583
Molar Refractivity
72.8289
Polarizability
28.98796
Polar Surface Area
71.89
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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