Molecule

ID:122059

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c10-8(13)5-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5H2,(H2,10,13)(H,11,12)
InChIKey
KMURXFMBQTXIRR-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)CC(=S)N
Calculated Properties
JChem
Acid pKa
9.184137
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.173167
LogD (pH = 7.4)
1.3485283
Log P
1.3577242
Molar Refractivity
55.5664
Polarizability
22.950277
Polar Surface Area
54.7
Rotatable Bonds
2
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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