Molecule

ID:116293

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂S
Molecular Mass
268.37664
Exact Mass
268.10341952
Charge
0
InChI
InChI=1S/C16H16N2S/c1-2-12-8-9-14-15(10-12)19-16(18-14)17-11-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,17,18)
InChIKey
PHCPFMYPDGRLCT-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)NCc1ccccc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.5446825
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9486957
LogD (pH = 7.4)
4.952909
Log P
4.952963
Molar Refractivity
81.0506
Polarizability
31.830042
Polar Surface Area
24.92
Rotatable Bonds
4
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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