Molecule

ID:116689

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-14-10-5-3-2-4-9(10)8-13-7-6-12-11(13)15/h2-7H,8H2,1H3,(H,12,15)
InChIKey
LIXIHRXZBPTNFN-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1Cn1ccnc1S
Isomeric Smiles
n1(c(ncc1)S)Cc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
7.9595056
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.204225
LogD (pH = 7.4)
2.3174303
Log P
2.422711
Molar Refractivity
62.4684
Polarizability
24.07603
Polar Surface Area
27.05
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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