Molecule

ID:35948

General Information
Structure
Molecular Formula
C₁₃H₁₂N₄OS
Molecular Mass
272.32558
Exact Mass
272.07318202
Charge
0
InChI
InChI=1S/C13H12N4OS/c1-7-3-5-9(6-4-7)11-16-12(18-17-11)10-8(2)15-13(14)19-10/h3-6H,1-2H3,(H2,14,15)
InChIKey
WCGXGXKBRRONAU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1noc(n1)c1sc(nc1C)N
Isomeric Smiles
c1(ccc(cc1)c1noc(n1)c1sc(nc1C)N)C
Calculated Properties
JChem
Acid pKa
15.426326
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2929826
LogD (pH = 7.4)
3.294248
Log P
3.2942643
Molar Refractivity
95.9857
Polarizability
28.45218
Polar Surface Area
77.83
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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