Molecule

ID:13093

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h2-4H,1H3,(H2,10,12)(H,11,13)
InChIKey
BRSUAKMKDAAYJX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc2c(c1)sc(n2)N
Isomeric Smiles
C(=O)(C)Nc1ccc2nc(sc2c1)N
Calculated Properties
JChem
Acid pKa
13.928424
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1661171
LogD (pH = 7.4)
1.2059716
Log P
1.2065061
Molar Refractivity
56.1654
Polarizability
21.627941
Polar Surface Area
68.01
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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