Molecule

ID:134331

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂OS
Molecular Mass
248.34394
Exact Mass
248.09833414
Charge
0
InChI
InChI=1S/C13H16N2OS/c1-9(2)8-11-12(16)15(13(17)14-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)
InChIKey
FMVWVPAXPVSWER-UHFFFAOYSA-N
Canonic Smiles
CC(CC1NC(=S)N(C1=O)c1ccccc1)C
Isomeric Smiles
CC(C)CC1C(=O)N(C(=S)N1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.65623
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1441576
LogD (pH = 7.4)
3.1441343
Log P
3.1441581
Molar Refractivity
71.8788
Polarizability
28.270922
Polar Surface Area
32.34
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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