Molecule

ID:58665

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-11(2)4-9-8(6-14-11)3-7(5-12)10(15)13-9/h3H,4,6H2,1-2H3,(H,13,15)
InChIKey
AANBKZHRRDCEMS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2COC(Cc2[nH]c1=S)(C)C
Isomeric Smiles
O1C(Cc2c(C1)cc(C#N)c(=S)[nH]2)(C)C
Calculated Properties
JChem
Acid pKa
10.094423
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7551482
LogD (pH = 7.4)
0.7543812
Log P
0.75515795
Molar Refractivity
64.9216
Polarizability
24.159477
Polar Surface Area
45.05
Rotatable Bonds
0
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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