Molecule

ID:53231

General Information
Structure
Molecular Formula
C₈H₉N₃OS
Molecular Mass
195.24156
Exact Mass
195.04663292
Charge
0
InChI
InChI=1S/C8H9N3OS/c1-5-2-3-6(13-5)8-11-10-7(4-9)12-8/h2-3H,4,9H2,1H3
InChIKey
CBIFZXYCIIEHBM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)c1nnc(o1)CN
Isomeric Smiles
c1(c2nnc(o2)CN)ccc(s1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0569841
LogD (pH = 7.4)
0.40149212
Log P
0.60139954
Molar Refractivity
61.8318
Polarizability
19.546038
Polar Surface Area
64.94
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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