Molecule

ID:17224

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S
Molecular Mass
179.24216
Exact Mass
179.0517183
Charge
0
InChI
InChI=1S/C8H9N3S/c1-5-7(10-11-8(5)9)6-3-2-4-12-6/h2-4H,1H3,(H3,9,10,11)
InChIKey
QNJRKFJFJHKCLE-UHFFFAOYSA-N
Canonic Smiles
Cc1c(N)[nH]nc1c1cccs1
Isomeric Smiles
c1(c2cccs2)c(c([nH]n1)N)C
Calculated Properties
JChem
Acid pKa
15.107808
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8585516
LogD (pH = 7.4)
1.8614035
Log P
1.86144
Molar Refractivity
50.3944
Polarizability
19.64744
Polar Surface Area
54.7
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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