Molecule

ID:9415

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂OS
Molecular Mass
206.2642
Exact Mass
206.05138395
Charge
0
InChI
InChI=1S/C10H10N2OS/c1-13-9-4-2-8(3-5-9)12-7-6-11-10(12)14/h2-7H,1H3,(H,11,14)
InChIKey
LIEBCNQPMNARMP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cc[nH]c1=S
Isomeric Smiles
n1(c(=S)[nH]cc1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.868607
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2459404
LogD (pH = 7.4)
2.2445948
Log P
2.2459576
Molar Refractivity
59.473
Polarizability
23.107883
Polar Surface Area
24.5
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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