Molecule

ID:107709

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₄S
Molecular Mass
236.33654
Exact Mass
236.10956753
Charge
0
InChI
InChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)
InChIKey
DPEYVWBFEYXFIT-UHFFFAOYSA-N
Canonic Smiles
CCCCCCSc1ncnc2c1[nH]cn2
Isomeric Smiles
CCCCCCSc1ncnc2c1[nH]cn2
Calculated Properties
JChem
Acid pKa
8.961463
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9164941
LogD (pH = 7.4)
2.9813316
Log P
2.9929311
Molar Refractivity
69.4028
Polarizability
26.323223
Polar Surface Area
54.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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