Molecule

ID:88955

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-9-14-12(8-15-9)11-5-3-4-10(6-11)7-13-2/h3-6,8,13H,7H2,1-2H3
InChIKey
CZCQBTFBIRJBPO-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)c1csc(n1)C
Isomeric Smiles
s1cc(c2cc(ccc2)CNC)nc1C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.85129017
LogD (pH = 7.4)
0.084444344
Log P
2.3465278
Molar Refractivity
63.7193
Polarizability
26.052431
Polar Surface Area
24.92
Rotatable Bonds
3
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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