Molecule

ID:76570

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-7-10(15-11(12)13-7)6-8-2-4-9(14)5-3-8/h2-5,14H,6H2,1H3,(H2,12,13)
InChIKey
OYSGOQQALAMXRO-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)Cc1sc(nc1C)N
Isomeric Smiles
n1c(sc(c1C)Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
10.028522
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3787055
LogD (pH = 7.4)
2.5359123
Log P
2.539401
Molar Refractivity
61.6878
Polarizability
22.956936
Polar Surface Area
59.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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