Molecule

ID:43853

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-11-9(10)13-12-8/h2-5H,1H3,(H2,10,11,12)
InChIKey
UBWGQGWNNMMYIW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nsc(n1)N
Isomeric Smiles
n1c(nsc1N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.295357
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9425907
LogD (pH = 7.4)
2.9427567
Log P
2.9427588
Molar Refractivity
65.7057
Polarizability
20.403545
Polar Surface Area
51.8
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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