Molecule

ID:115366

General Information
Structure
Molecular Formula
C₁₂H₉N₃S₂
Molecular Mass
259.34996
Exact Mass
259.0237893
Charge
0
InChI
InChI=1S/C12H9N3S2/c1-7-13-10-11(17-7)9(14-15-12(10)16)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
InChIKey
FZSTWOJZJWJQAV-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(s1)c(nnc2S)c1ccccc1
Isomeric Smiles
c12c(c(nnc2S)c2ccccc2)sc(n1)C
Calculated Properties
JChem
Acid pKa
7.6532288
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7569056
LogD (pH = 7.4)
2.576209
Log P
2.7598345
Molar Refractivity
72.3633
Polarizability
29.67085
Polar Surface Area
38.67
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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