Molecule

ID:116267

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₃S
Molecular Mass
253.27764
Exact Mass
253.05211223
Charge
0
InChI
InChI=1S/C10H11N3O3S/c11-10-13-12-9(16-10)6-7-17(14,15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
InChIKey
FFSZBWOWWJAQIW-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)CCS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(CCc1oc(nn1)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.614664
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.16284072
LogD (pH = 7.4)
-0.16286525
Log P
-0.16284034
Molar Refractivity
63.7169
Polarizability
24.08208
Polar Surface Area
99.08
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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