Molecule

ID:58543

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄OS
Molecular Mass
234.2776
Exact Mass
234.05753196
Charge
0
InChI
InChI=1S/C10H10N4OS/c11-6-8-13-14-10(16-8)9(15)12-7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,15)
InChIKey
SJKJCOIGLQAIJR-UHFFFAOYSA-N
Canonic Smiles
NCc1nnc(s1)C(=O)Nc1ccccc1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1)CN
Calculated Properties
JChem
Acid pKa
9.431246
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.95197713
LogD (pH = 7.4)
0.30303317
Log P
0.4166565
Molar Refractivity
64.2003
Polarizability
23.281101
Polar Surface Area
80.9
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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