Molecule

ID:13513

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂OS
Molecular Mass
206.2642
Exact Mass
206.05138395
Charge
0
InChI
InChI=1S/C10H10N2OS/c1-13-8-4-2-7(3-5-8)9-6-14-10(11)12-9/h2-6H,1H3,(H2,11,12)
InChIKey
YPVVEXKDPBRGIK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(cc1)OC)N
Calculated Properties
JChem
Acid pKa
16.709494
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3471076
LogD (pH = 7.4)
2.3625662
Log P
2.362767
Molar Refractivity
56.6675
Polarizability
22.691376
Polar Surface Area
48.14
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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