Molecule

ID:10889

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄S
Molecular Mass
202.23574
Exact Mass
202.03131721
Charge
0
InChI
InChI=1S/C9H6N4S/c14-9-11-8-7(12-13-9)5-3-1-2-4-6(5)10-8/h1-4H,(H2,10,11,13,14)
InChIKey
RPEJKVRRTJDBSN-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2c(n1)[nH]c1c2cccc1
Isomeric Smiles
c12c(nnc(n1)S)c1c([nH]2)cccc1
Calculated Properties
JChem
Acid pKa
9.600121
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7128713
LogD (pH = 7.4)
1.710295
Log P
1.712911
Molar Refractivity
57.5362
Polarizability
22.808706
Polar Surface Area
54.46
Rotatable Bonds
0
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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