Molecule

ID:33670

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅OS
Molecular Mass
239.29742
Exact Mass
239.08408106
Charge
0
InChI
InChI=1S/C9H13N5OS/c1-5-8(6(2)15-13-5)4-16-9-12-11-7(3)14(9)10/h4,10H2,1-3H3
InChIKey
FHGHZWQFGFIAFZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(n1N)SCc1c(C)noc1C
Isomeric Smiles
n1(c(nnc1C)SCc1c(onc1C)C)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.31974605
LogD (pH = 7.4)
-0.31957316
Log P
-0.31957096
Molar Refractivity
67.6417
Polarizability
23.247583
Polar Surface Area
82.76
Rotatable Bonds
3
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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