Molecule

ID:35123

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S
Molecular Mass
280.29968
Exact Mass
280.05177787
Charge
0
InChI
InChI=1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2
InChIKey
KECOIASOKMSRFT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1N)S(=O)(=O)c1ccc(c(c1)N)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)O)N)c1cc(c(cc1)O)N
Calculated Properties
JChem
Acid pKa
8.211492
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.6614238
LogD (pH = 7.4)
0.59892035
Log P
0.6630979
Molar Refractivity
72.9528
Polarizability
27.917204
Polar Surface Area
126.64
Rotatable Bonds
2
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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