Molecule

ID:57892

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄OS
Molecular Mass
262.33076
Exact Mass
262.08883209
Charge
0
InChI
InChI=1S/C12H14N4OS/c1-8-3-2-4-9(7-8)11(17)14-6-5-10-15-16-12(13)18-10/h2-4,7H,5-6H2,1H3,(H2,13,16)(H,14,17)
InChIKey
ICIFSKMPLNSMIA-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)C(=O)NCCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1CCNC(=O)c1cc(ccc1)C)N
Calculated Properties
JChem
Acid pKa
14.125611
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2260017
LogD (pH = 7.4)
1.2260059
Log P
1.226006
Molar Refractivity
73.2182
Polarizability
26.288689
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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