Molecule

ID:37593

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O₂S
Molecular Mass
290.34086
Exact Mass
290.08374671
Charge
0
InChI
InChI=1S/C13H14N4O2S/c1-19-10-4-2-9(3-5-10)17-7-8(6-11(17)18)12-15-16-13(14)20-12/h2-5,8H,6-7H2,1H3,(H2,14,16)
InChIKey
JNDCHLDGKPOSPN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CC(CC1=O)c1nnc(s1)N
Isomeric Smiles
N1(C(=O)CC(c2sc(nn2)N)C1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.47302893
LogD (pH = 7.4)
0.4730322
Log P
0.47303233
Molar Refractivity
76.8412
Polarizability
28.39093
Polar Surface Area
81.34
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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