Molecule

ID:16055

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄S₂
Molecular Mass
236.31662
Exact Mass
236.01903828
Charge
0
InChI
InChI=1S/C9H8N4S2/c1-5-7(6-4-15-8(10)12-6)13-2-3-14-9(13)11-5/h2-4H,1H3,(H2,10,12)
InChIKey
OFRXMIXTYCQPOE-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1c(C)nc2n1ccs2
Isomeric Smiles
c1(c2nc(sc2)N)n2c(nc1C)scc2
Calculated Properties
JChem
Acid pKa
16.54998
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3299992
LogD (pH = 7.4)
1.3388859
Log P
1.339
Molar Refractivity
72.1277
Polarizability
23.613188
Polar Surface Area
56.21
Rotatable Bonds
1
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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