Molecule

ID:116211

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃S₂
Molecular Mass
233.31268
Exact Mass
233.00813924
Charge
0
InChI
InChI=1S/C10H7N3S2/c11-10-13-7(5-14-10)9-12-6-3-1-2-4-8(6)15-9/h1-5H,(H2,11,13)
InChIKey
VGQICENTKIUASP-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1nc2c(s1)cccc2
Isomeric Smiles
c1(c2nc(sc2)N)nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
16.3777
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0357432
LogD (pH = 7.4)
3.038178
Log P
3.0382092
Molar Refractivity
71.2404
Polarizability
24.826355
Polar Surface Area
51.8
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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