Molecule

ID:109482

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄S
Molecular Mass
208.28338
Exact Mass
208.0782674
Charge
0
InChI
InChI=1S/C9H12N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
InChIKey
VSDRAVPZXXXJDG-UHFFFAOYSA-N
Canonic Smiles
CCCCSc1ncnc2c1[nH]cn2
Isomeric Smiles
CCCCSc1ncnc2c1[nH]cn2
Calculated Properties
JChem
Acid pKa
8.961463
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0273566
LogD (pH = 7.4)
2.0921943
Log P
2.1037939
Molar Refractivity
60.200798
Polarizability
22.639198
Polar Surface Area
54.46
Rotatable Bonds
4
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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