Molecule

ID:10964

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9/h2-4H,10H2,1H3,(H,11,12,13)
InChIKey
QYCAVTLNCHRGHB-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nc2c(s1)cc(cc2)N
Isomeric Smiles
c1(nc2c(s1)cc(N)cc2)NC(=O)C
Calculated Properties
JChem
Acid pKa
10.78498
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2054607
LogD (pH = 7.4)
1.206323
Log P
1.2065061
Molar Refractivity
56.1654
Polarizability
21.639233
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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