Molecule

ID:77044

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O₂S
Molecular Mass
240.28218
Exact Mass
240.06809664
Charge
0
InChI
InChI=1S/C9H12N4O2S/c1-4(2)7-10-11-9-13(7)12-5(3)6(16-9)8(14)15/h4,6H,1-3H3,(H,14,15)
InChIKey
IUEVQYDZTQPTCV-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc2n1N=C(C)C(S2)C(=O)O)C
Isomeric Smiles
S1C(C(=O)O)C(=Nn2c1nnc2C(C)C)C
Calculated Properties
JChem
Acid pKa
2.7823806
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7816298
LogD (pH = 7.4)
-2.0572562
Log P
-1.779248
Molar Refractivity
62.7345
Polarizability
22.760532
Polar Surface Area
80.37
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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