Molecule

ID:118327

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂OS
Molecular Mass
208.28008
Exact Mass
208.06703401
Charge
0
InChI
InChI=1S/C10H12N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6H2
InChIKey
VCKYGIVKIJXEGX-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccs1)N1CCOCC1
Isomeric Smiles
C(c1sccc1)(N1CCOCC1)C#N
Calculated Properties
JChem
Acid pKa
12.922821
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3543127
LogD (pH = 7.4)
1.3568778
Log P
1.356912
Molar Refractivity
55.3743
Polarizability
21.376217
Polar Surface Area
36.26
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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