Molecule

ID:35963

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-13(2)8-9-15(12(17)14-13)10-4-6-11(16-3)7-5-10/h4-9H,1-3H3,(H,14,17)
InChIKey
UZMUICXYXXKMKL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1ccc(cc1)OC)(C)C)S
Calculated Properties
JChem
Acid pKa
6.840766
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1200013
LogD (pH = 7.4)
2.7997854
Log P
3.243755
Molar Refractivity
73.7772
Polarizability
27.868967
Polar Surface Area
24.83
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
References
Bioactivity
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