Molecule
ID:10856
General Information
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c10-9-12-11-8(14-9)6-13-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey
CLQBSPRBHILXIC-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)COc1ccccc1
Isomeric Smiles
s1c(nnc1COc1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.093033
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2435825
LogD (pH = 7.4)
1.2435842
Log P
1.2435843
Molar Refractivity
55.9657
Polarizability
20.520374
Polar Surface Area
61.03
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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