Molecule

ID:116296

General Information
Structure
Molecular Formula
C₁₆H₁₆N₂S
Molecular Mass
268.37664
Exact Mass
268.10341952
Charge
0
InChI
InChI=1S/C16H16N2S/c1-11-8-9-12(2)15-14(11)18-16(19-15)17-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
SUCRAPKCWWRGHJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1sc(n2)NCc1ccccc1)C
Isomeric Smiles
n1c(sc2c1c(ccc2C)C)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
15.303919
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.00411
LogD (pH = 7.4)
5.021588
Log P
5.021816
Molar Refractivity
81.4908
Polarizability
31.749828
Polar Surface Area
24.92
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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