Molecule

ID:57885

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄OS
Molecular Mass
262.33076
Exact Mass
262.08883209
Charge
0
InChI
InChI=1S/C12H14N4OS/c13-12-16-15-10(18-12)7-4-8-14-11(17)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,16)(H,14,17)
InChIKey
HJPMWPULUMDXCK-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCCNC(=O)c1ccccc1
Isomeric Smiles
s1c(nnc1CCCNC(=O)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.120071
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0012414
LogD (pH = 7.4)
1.0012457
Log P
1.0012459
Molar Refractivity
72.932
Polarizability
26.362883
Polar Surface Area
80.9
Rotatable Bonds
5
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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