Molecule

ID:31322

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄S
Molecular Mass
208.28338
Exact Mass
208.0782674
Charge
0
InChI
InChI=1S/C9H12N4S/c1-3-13-6(2)7(4-11-13)8-5-14-9(10)12-8/h4-5H,3H2,1-2H3,(H2,10,12)
InChIKey
LHBGSPNAUKTQJY-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1C)c1csc(n1)N
Isomeric Smiles
c1(c2nc(sc2)N)c(n(nc1)CC)C
Calculated Properties
JChem
Acid pKa
16.622747
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4928011
LogD (pH = 7.4)
1.5045161
Log P
1.5046676
Molar Refractivity
69.006
Polarizability
22.361364
Polar Surface Area
56.73
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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