Molecule

ID:57726

General Information
Structure
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c1-6-3-2-4-7(5-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKey
GKJMGRNQNUBUMM-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1nnc([nH]1)S
Isomeric Smiles
[nH]1c(nnc1S)c1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
7.9686723
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.208486
LogD (pH = 7.4)
2.0978446
Log P
2.2099729
Molar Refractivity
66.8549
Polarizability
21.365227
Polar Surface Area
41.57
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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