Molecule

ID:34819

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c13-10-4-6-12(7-5-10)18(16,17)15-9-11-3-1-2-8-14-11/h1-8,15H,9,13H2
InChIKey
JVYZFCMVEWGRSN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)NCc1ccccn1
Isomeric Smiles
S(=O)(=O)(NCc1ncccc1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.918377
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5450863
LogD (pH = 7.4)
0.5619615
Log P
0.56229925
Molar Refractivity
69.7465
Polarizability
27.284603
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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