Molecule

ID:114100

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S
Molecular Mass
264.30028
Exact Mass
264.05686325
Charge
0
InChI
InChI=1S/C12H12N2O3S/c1-17-9-4-2-8(3-5-9)10-6-13-12(14-10)18-7-11(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKey
AQRDPVNSDIQIEJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cnc([nH]1)SCC(=O)O
Isomeric Smiles
c1([nH]c(cn1)c1ccc(cc1)OC)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.65353
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.17104466
LogD (pH = 7.4)
-1.3814099
Log P
0.6815496
Molar Refractivity
68.9541
Polarizability
27.858759
Polar Surface Area
75.21
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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