Molecule

ID:115830

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂S
Molecular Mass
235.26236
Exact Mass
235.04154754
Charge
0
InChI
InChI=1S/C10H9N3O2S/c14-9(15)4-8-6-16-10(13-8)12-7-2-1-3-11-5-7/h1-3,5-6H,4H2,(H,12,13)(H,14,15)
InChIKey
ILMMJYVRONVHRV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1cccnc1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
3.9523249
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.11725688
LogD (pH = 7.4)
-1.4250555
Log P
0.34385183
Molar Refractivity
58.0046
Polarizability
22.212729
Polar Surface Area
75.11
Rotatable Bonds
4
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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