Molecule

ID:34818

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c1-9-6-7-14-12(8-9)15-18(16,17)11-4-2-10(13)3-5-11/h2-8H,13H2,1H3,(H,14,15)
InChIKey
CXQDKXNWLFJHLJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)Nc1nccc(c1)C
Isomeric Smiles
S(=O)(=O)(Nc1nccc(c1)C)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
6.2408433
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4527775
LogD (pH = 7.4)
0.75495267
Log P
1.5221916
Molar Refractivity
70.7884
Polarizability
27.206623
Polar Surface Area
85.08
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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