Molecule

ID:116012

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₄S
Molecular Mass
294.32626
Exact Mass
294.06742794
Charge
0
InChI
InChI=1S/C13H14N2O4S/c1-18-8-3-4-9(19-2)11-10(8)14-13(20-11)15-5-7(6-15)12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKey
SHCVATZDUCNYEU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)N1CC(C1)C(=O)O)OC
Isomeric Smiles
c1(nc2c(s1)c(ccc2OC)OC)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0067406
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.5573561
LogD (pH = 7.4)
-1.0838625
Log P
1.9481796
Molar Refractivity
72.8289
Polarizability
29.002415
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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