Molecule

ID:71867

General Information
Structure
Molecular Formula
C₁₀H₁₀N₄OS
Molecular Mass
234.2776
Exact Mass
234.05753196
Charge
0
InChI
InChI=1S/C10H10N4OS/c1-6-2-4-7(5-3-6)8-9(15)14(11)10(16)13-12-8/h2-5H,11H2,1H3,(H,13,16)
InChIKey
IUKXZXGMLJSMTA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nnc(n(c1=O)N)S
Isomeric Smiles
c1(nnc(n(c1=O)N)S)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.367524
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8932173
LogD (pH = 7.4)
1.1230254
Log P
1.9447722
Molar Refractivity
64.9516
Polarizability
24.062477
Polar Surface Area
71.05
Rotatable Bonds
1
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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