Molecule

ID:35947

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄OS
Molecular Mass
286.35216
Exact Mass
286.08883209
Charge
0
InChI
InChI=1S/C14H14N4OS/c1-8(2)10-11(20-14(15)16-10)13-17-12(18-19-13)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,15,16)
InChIKey
KPYGCRUQYWOEBV-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(c(s1)c1onc(n1)c1ccccc1)C(C)C
Isomeric Smiles
c1ccc(cc1)c1noc(n1)c1sc(nc1C(C)C)N
Calculated Properties
JChem
Acid pKa
15.39905
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9791427
LogD (pH = 7.4)
3.980077
Log P
3.980089
Molar Refractivity
100.1459
Polarizability
30.369211
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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