Molecule

ID:14155

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c13-11-3-5-12(6-4-11)18(16,17)15-9-10-2-1-7-14-8-10/h1-8,15H,9,13H2
InChIKey
BOHJOLAPFDFLCC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)NCc1cccnc1
Isomeric Smiles
c1(S(=O)(=O)NCc2cccnc2)ccc(cc1)N
Calculated Properties
JChem
Acid pKa
10.923172
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.40895182
LogD (pH = 7.4)
0.4797093
Log P
0.4808274
Molar Refractivity
70.2687
Polarizability
27.283762
Polar Surface Area
85.08
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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