Molecule

ID:113788

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S
Molecular Mass
193.26874
Exact Mass
193.06736837
Charge
0
InChI
InChI=1S/C9H11N3S/c1-5-3-6(2)8-7(4-5)11-9(12-10)13-8/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
SDVJDYLEVAPBJM-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(s1)c(C)cc(c2)C
Isomeric Smiles
n1c(sc2c1cc(cc2C)C)NN
Calculated Properties
JChem
Acid pKa
15.809198
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0188444
LogD (pH = 7.4)
3.069328
Log P
3.2162073
Molar Refractivity
56.3911
Polarizability
21.701912
Polar Surface Area
50.94
Rotatable Bonds
1
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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