Molecule

ID:115833

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂S
Molecular Mass
264.30358
Exact Mass
264.06809664
Charge
0
InChI
InChI=1S/C11H12N4O2S/c1-6-3-7(2)13-10(12-6)15-11-14-8(5-18-11)4-9(16)17/h3,5H,4H2,1-2H3,(H,16,17)(H,12,13,14,15)
InChIKey
SJIIQOZLPDUZPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(CC(=O)O)cs1)Nc1nc(cc(n1)C)C
Calculated Properties
JChem
Acid pKa
3.1286623
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.31043017
LogD (pH = 7.4)
-2.320441
Log P
0.9632808
Molar Refractivity
65.9548
Polarizability
24.88157
Polar Surface Area
88.0
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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