Molecule

ID:80704

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-6-8(5-13)14-9(12-6)7-4-10-2-3-11-7/h2-4,13H,5H2,1H3
InChIKey
VBOIJMBXGUSRNO-UHFFFAOYSA-N
Canonic Smiles
OCc1sc(nc1C)c1cnccn1
Isomeric Smiles
n1c(c2nccnc2)sc(c1C)CO
Calculated Properties
JChem
Acid pKa
14.000796
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.10376217
LogD (pH = 7.4)
0.10377388
Log P
0.10377414
Molar Refractivity
62.8737
Polarizability
20.847132
Polar Surface Area
58.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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