Molecule

ID:60246

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄OS
Molecular Mass
276.35734
Exact Mass
276.10448215
Charge
0
InChI
InChI=1S/C13H16N4OS/c1-8(2)10(12-16-17-13(14)19-12)15-11(18)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H2,14,17)(H,15,18)
InChIKey
XNHGNMNTCODHCK-UHFFFAOYSA-N
Canonic Smiles
CC(C(c1nnc(s1)N)NC(=O)c1ccccc1)C
Isomeric Smiles
c1(sc(nn1)N)C(NC(=O)c1ccccc1)C(C)C
Calculated Properties
JChem
Acid pKa
13.365472
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9318286
LogD (pH = 7.4)
1.9318309
Log P
1.9318314
Molar Refractivity
76.9671
Polarizability
28.196049
Polar Surface Area
80.9
Rotatable Bonds
4
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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