Molecule

ID:37093

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄S
Molecular Mass
254.3103
Exact Mass
254.06261734
Charge
0
InChI
InChI=1S/C13H10N4S/c1-2-6-11(7-3-1)15-13-17-16-12(18-13)10-5-4-8-14-9-10/h1-9H,(H,15,17)
InChIKey
MEZDSYWXAWCEEH-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)Nc1nnc(s1)c1cccnc1
Isomeric Smiles
n1c(sc(n1)Nc1ccccc1)c1cnccc1
Calculated Properties
JChem
Acid pKa
10.576228
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6699843
LogD (pH = 7.4)
2.679161
Log P
2.6795654
Molar Refractivity
82.2934
Polarizability
27.348747
Polar Surface Area
50.7
Rotatable Bonds
3
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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