Molecule

ID:116196

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂OS
Molecular Mass
206.2642
Exact Mass
206.05138395
Charge
0
InChI
InChI=1S/C10H10N2OS/c1-6-3-4-8(5-7(6)2)9-11-12-10(14)13-9/h3-5H,1-2H3,(H,12,14)
InChIKey
ZKMQIPCAKYEHCX-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)c1ccc(c(c1)C)C
Isomeric Smiles
o1c(nnc1S)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
7.385484
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7783508
LogD (pH = 7.4)
2.4919183
Log P
2.7837558
Molar Refractivity
69.6507
Polarizability
22.321978
Polar Surface Area
38.92
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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