Molecule

ID:27912

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃S
Molecular Mass
231.31672
Exact Mass
231.08301843
Charge
0
InChI
InChI=1S/C12H13N3S/c1-15-11(13-14-12(15)16)10-7-9(10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,14,16)
InChIKey
DHIIASXOBAVUMS-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1C)C1CC1c1ccccc1
Isomeric Smiles
c1(n(c(nn1)S)C)C1C(C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.9733686
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2174323
LogD (pH = 7.4)
2.120662
Log P
2.2191415
Molar Refractivity
68.0923
Polarizability
25.32266
Polar Surface Area
30.71
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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