Molecule

ID:14839

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄OS
Molecular Mass
212.27208
Exact Mass
212.07318202
Charge
0
InChI
InChI=1S/C8H12N4OS/c9-8-11-10-6(14-8)5-7(13)12-3-1-2-4-12/h1-5H2,(H2,9,11)
InChIKey
MIMRCVUCJBRUOG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC1)Cc1nnc(s1)N
Isomeric Smiles
N1(C(=O)Cc2sc(nn2)N)CCCC1
Calculated Properties
JChem
Acid pKa
14.154538
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3348869
LogD (pH = 7.4)
-0.334884
Log P
-0.3348839
Molar Refractivity
55.5043
Polarizability
20.012403
Polar Surface Area
72.11
Rotatable Bonds
2
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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