Molecule

ID:31223

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄S
Molecular Mass
292.31038
Exact Mass
292.05177787
Charge
0
InChI
InChI=1S/C13H12N2O4S/c14-13-15-12(10(20-13)6-11(16)17)7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5H,3-4,6H2,(H2,14,15)(H,16,17)
InChIKey
UFTYXDMSCKQDED-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1sc(nc1c1ccc2c(c1)OCCO2)N
Isomeric Smiles
c1(c(nc(s1)N)c1cc2c(OCCO2)cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4332726
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.41617185
LogD (pH = 7.4)
-1.2645745
Log P
1.2845105
Molar Refractivity
72.2534
Polarizability
28.73542
Polar Surface Area
94.67
Rotatable Bonds
3
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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