Molecule

ID:70309

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S
Molecular Mass
179.24216
Exact Mass
179.0517183
Charge
0
InChI
InChI=1S/C8H9N3S/c1-6-5-11-4-3-9-7(11)8(10-6)12-2/h3-5H,1-2H3
InChIKey
MUTMRESYFDVMHM-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(C)cn2c1ncc2
Isomeric Smiles
c12c(nc(cn1ccn2)C)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.89105076
LogD (pH = 7.4)
0.89586014
Log P
0.8959218
Molar Refractivity
51.4434
Polarizability
19.0706
Polar Surface Area
30.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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