Molecule

ID:116394

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₃S
Molecular Mass
267.30422
Exact Mass
267.06776229
Charge
0
InChI
InChI=1S/C11H13N3O3S/c1-7(2)18(15,16)9-5-3-8(4-6-9)10-13-14-11(12)17-10/h3-7H,1-2H3,(H2,12,14)
InChIKey
XIVORVIZRWAOKD-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc(cc1)S(=O)(=O)C(C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(c2oc(nn2)N)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
12.815766
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.75284964
LogD (pH = 7.4)
0.7528482
Log P
0.7528498
Molar Refractivity
79.2639
Polarizability
26.561234
Polar Surface Area
99.08
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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