Molecule
ID:58250
General Information
Molecular Formula
C₁₀H₉N₅S
Molecular Mass
231.27696
Exact Mass
231.05786631
Charge
0
InChI
InChI=1S/C10H9N5S/c1-2-4-7-6(3-1)8-9-12-13-14-15(9)5-11-10(8)16-7/h5H,1-4H2
InChIKey
YLSZEAJBPAOIRD-UHFFFAOYSA-N
Canonic Smiles
C1CCc2c(C1)c1c(s2)ncn2c1nnn2
Isomeric Smiles
c12c(ncn3c1nnn3)sc1c2CCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4327588
LogD (pH = 7.4)
2.432759
Log P
2.432759
Molar Refractivity
73.0598
Polarizability
22.690168
Polar Surface Area
55.97
Rotatable Bonds
0
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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