Molecule

ID:77035

General Information
Structure
Molecular Formula
C₉H₁₂N₄O₂S
Molecular Mass
240.28218
Exact Mass
240.06809664
Charge
0
InChI
InChI=1S/C9H12N4O2S/c1-5(2)8-10-11-9-13(8)12-6(4-16-9)3-7(14)15/h5H,3-4H2,1-2H3,(H,14,15)
InChIKey
GIUWQAIKVXTTRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1=Nn2c(SC1)nnc2C(C)C
Isomeric Smiles
S1CC(=Nn2c1nnc2C(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.040562
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8710989
LogD (pH = 7.4)
-2.1454074
Log P
-1.8699782
Molar Refractivity
63.0985
Polarizability
22.7584
Polar Surface Area
80.37
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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