Molecule

ID:116135

General Information
Structure
Molecular Formula
C₉H₆N₄OS
Molecular Mass
218.23514
Exact Mass
218.02623183
Charge
0
InChI
InChI=1S/C9H6N4OS/c10-9-13-12-7(14-9)8-11-5-3-1-2-4-6(5)15-8/h1-4H,(H2,10,13)
InChIKey
IBFZVUMZCVQSDP-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1nc2c(s1)cccc2
Isomeric Smiles
c1(c2nc3c(s2)cccc3)oc(nn1)N
Calculated Properties
JChem
Acid pKa
11.743767
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3525496
LogD (pH = 7.4)
1.3525321
Log P
1.3525506
Molar Refractivity
77.295
Polarizability
21.53416
Polar Surface Area
77.83
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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