Molecule

ID:33142

General Information
Structure
Molecular Formula
C₁₁H₁₄N₄O₃S
Molecular Mass
282.31886
Exact Mass
282.07866133
Charge
0
InChI
InChI=1S/C11H14N4O3S/c12-19(16,17)8-1-2-10-9(7-8)14-11(18-10)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2,(H2,12,16,17)
InChIKey
JDNQJLVQBNKCAW-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc2c(c1)nc(o2)N1CCNCC1
Isomeric Smiles
c1(nc2c(o1)ccc(S(=O)(=O)N)c2)N1CCNCC1
Calculated Properties
JChem
Acid pKa
9.894148
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.685725
LogD (pH = 7.4)
-1.0470898
Log P
-0.011734415
Molar Refractivity
69.5383
Polarizability
28.43702
Polar Surface Area
101.46
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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