Molecule

ID:41706

General Information
Structure
Molecular Formula
C₈H₈N₄OS
Molecular Mass
208.24032
Exact Mass
208.0418819
Charge
0
InChI
InChI=1S/C8H8N4OS/c9-7(11-13)6-2-1-4-12(6)8-10-3-5-14-8/h1-5,13H,(H2,9,11)
InChIKey
OZNSWYKDCHOUMH-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccn1c1nccs1)\N
Isomeric Smiles
n1(c2nccs2)c(/C(=N/O)/N)ccc1
Calculated Properties
JChem
Acid pKa
12.658391
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.1320452
LogD (pH = 7.4)
0.36572617
Log P
0.3697
Molar Refractivity
63.3918
Polarizability
19.868591
Polar Surface Area
76.43
Rotatable Bonds
2
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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