Molecule

ID:35949

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄OS
Molecular Mass
272.32558
Exact Mass
272.07318202
Charge
0
InChI
InChI=1S/C13H12N4OS/c1-2-9-10(19-13(14)15-9)12-16-11(17-18-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,14,15)
InChIKey
ZFIKXFQTLDLNOF-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(sc1c1onc(n1)c1ccccc1)N
Isomeric Smiles
c1ccc(cc1)c1noc(n1)c1sc(nc1CC)N
Calculated Properties
JChem
Acid pKa
15.412619
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4423263
LogD (pH = 7.4)
3.4434135
Log P
3.4434273
Molar Refractivity
95.5714
Polarizability
28.529835
Polar Surface Area
77.83
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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