Molecule

ID:60800

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄OS
Molecular Mass
220.25102
Exact Mass
220.0418819
Charge
0
InChI
InChI=1S/C9H8N4OS/c10-8(11)13-9-12-7(14)5-3-1-2-4-6(5)15-9/h1-4H,(H4,10,11,12,13,14)
InChIKey
YXHIFFNKAYEVEC-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1nc(=O)c2c(s1)cccc2
Isomeric Smiles
n1c(sc2c(c1=O)cccc2)NC(=N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3530432
LogD (pH = 7.4)
-0.24803764
Log P
0.9876018
Molar Refractivity
69.1826
Polarizability
21.979902
Polar Surface Area
91.33
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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