Molecule

ID:17686

General Information
Structure
Molecular Formula
C₁₀H₉N₅S
Molecular Mass
231.27696
Exact Mass
231.05786631
Charge
0
InChI
InChI=1S/C10H9N5S/c1-6-12-13-10-15(6)14-9(16-10)7-4-2-3-5-8(7)11/h2-5H,11H2,1H3
InChIKey
ZIXNHSCYSLHVCD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1nn2c(s1)nnc2C
Isomeric Smiles
c1(c2c(cccc2)N)nn2c(s1)nnc2C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0634177
LogD (pH = 7.4)
1.0636964
Log P
1.0637
Molar Refractivity
96.068
Polarizability
23.423664
Polar Surface Area
69.1
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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