Molecule

ID:116109

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃S
Molecular Mass
252.28958
Exact Mass
252.05686325
Charge
0
InChI
InChI=1S/C11H12N2O3S/c1-13(6-10(14)15)11-12-8-5-7(16-2)3-4-9(8)17-11/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
OPMSKQDXINLAHZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(s2)N(CC(=O)O)C
Isomeric Smiles
c1(nc2c(s1)ccc(c2)OC)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.179374
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.78503263
LogD (pH = 7.4)
-0.88794917
Log P
1.8848394
Molar Refractivity
63.5784
Polarizability
25.331455
Polar Surface Area
62.66
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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