Molecule

ID:76781

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄S
Molecular Mass
244.31548
Exact Mass
244.0782674
Charge
0
InChI
InChI=1S/C12H12N4S/c1-7(2)16-9-6-4-3-5-8(9)10-11(16)13-12(17)15-14-10/h3-7H,1-2H3,(H,13,15,17)
InChIKey
LQMNINODHMLFGQ-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2c(n1)n(C(C)C)c1c2cccc1
Isomeric Smiles
n1(c2c(nnc(n2)S)c2c1cccc2)C(C)C
Calculated Properties
JChem
Acid pKa
9.790642
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7099438
LogD (pH = 7.4)
2.7082732
Log P
2.70997
Molar Refractivity
71.6003
Polarizability
28.263865
Polar Surface Area
43.6
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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