Molecule

ID:17525

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂OS
Molecular Mass
208.28008
Exact Mass
208.06703401
Charge
0
InChI
InChI=1S/C10H12N2OS/c1-2-5-13-7-3-4-8-9(6-7)14-10(11)12-8/h3-4,6H,2,5H2,1H3,(H2,11,12)
InChIKey
QJWBDYBQSKYQKM-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc2c(c1)sc(n2)N
Isomeric Smiles
c12c(cc(cc2)OCCC)sc(n1)N
Calculated Properties
JChem
Acid pKa
16.493279
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6267633
LogD (pH = 7.4)
2.6895869
Log P
2.690455
Molar Refractivity
57.0382
Polarizability
22.939568
Polar Surface Area
48.14
Rotatable Bonds
3
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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